N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(pyridin-4-yl)propanamide

• ChemBase ID: 466025
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CCc1ccncc1
• Canonical SMILES: O=C(CCc1ccncc1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H22N4O/c1-13-17(16-6-9-20-10-15(16)11-21-13)12-22-18(23)3-2-14-4-7-19-8-5-14/h4-5,7-8,11,20H,2-3,6,9-10,12H2,1H3,(H,22,23)
• InChIKey: BQIXESHSVZEPCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(pyridin-4-yl)propanamide
• IUPAC Traditional name: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(pyridin-4-yl)propanamide
• Synonyms: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(4-pyridinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.230127
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6543841
• LogD (pH = 7.4): -1.0073222
• Log P: 0.491032
• Molar Refractivity: 90.1334 cm^3
• Polarizability: 34.698322 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.47
• LOG S: -1.07
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5