2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

• ChemBase ID: 651872
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: n1(c(cc(n1)C)N)CC(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(Cn1nc(cc1N)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C16H22N6O/c1-10-5-15(17)22(21-10)9-16(23)20-8-14-11(2)19-7-12-6-18-4-3-13(12)14/h5,7,18H,3-4,6,8-9,17H2,1-2H3,(H,20,23)
• InChIKey: GQCUGSRHWUVTOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• IUPAC Traditional name: 2-(5-amino-3-methylpyrazol-1-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• Synonyms: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.88636
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.1277356
• LogD (pH = 7.4): -2.5729413
• Log P: -1.076034
• Molar Refractivity: 99.9149 cm^3
• Polarizability: 33.471153 Å^3
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.07
• LOG S: -0.59
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 4