2-methyl-N-[(3-methyl-7-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]furan-3-carboxamide

• ChemBase ID: 827597
• Molecular Formular: C26H33N3O2
• Molecular Mass: 419.55912
• Monoisotopic Mass: 419.25727731
• SMILES: c1(C(=O)NCc2c3c(CN(CC4=CC[C@@H](C(=C)C)CC4)CC3)cnc2C)c(occ1)C
• Canonical SMILES: CC(=C)[C@H]1CCC(=CC1)CN1CCc2c(C1)cnc(c2CNC(=O)c1ccoc1C)C
• InChI: InChI=1S/C26H33N3O2/c1-17(2)21-7-5-20(6-8-21)15-29-11-9-24-22(16-29)13-27-18(3)25(24)14-28-26(30)23-10-12-31-19(23)4/h5,10,12-13,21H,1,6-9,11,14-16H2,2-4H3,(H,28,30)/t21-/m1/s1
• InChIKey: HFBCYYKBPGJWHC-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[(3-methyl-7-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]furan-3-carboxamide
• IUPAC Traditional name: 2-methyl-N-[(3-methyl-7-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methyl]furan-3-carboxamide
• Synonyms: N-[(7-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-methyl-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.708598
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0844283
• LogD (pH = 7.4): 2.8820465
• Log P: 3.4644437
• Molar Refractivity: 126.5894 cm^3
• Polarizability: 47.539566 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.34
• LOG S: -5.68
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6