4-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridine-6-carboxamide

• ChemBase编号: 665986
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c12c(c(=O)[nH][nH]2)c(cc(n1)C(=O)NCc1c2c(cnc1C)CNCC2)C
• Canonical SMILES: O=C(c1cc(C)c2c(n1)[nH][nH]c2=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H20N6O2/c1-9-5-14(22-16-15(9)18(26)24-23-16)17(25)21-8-13-10(2)20-7-11-6-19-4-3-12(11)13/h5,7,19H,3-4,6,8H2,1-2H3,(H,21,25)(H2,22,23,24,26)
• InChIKey: WRHRRXISYRCVCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridine-6-carboxamide
• IUPAC传统名: 4-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-oxo-1H,2H-pyrazolo[3,4-b]pyridine-6-carboxamide
• 别名: 4-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-oxo-2,3-dihydro-1H-pyrazolo[3,4-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 8.448567
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.8142724
• LogD (pH = 7.4): -0.2710353
• Log P: 0.5722274
• 摩尔折射率: 99.1647 cm^3
• 极化性: 35.85566 Å^3
• 极化表面积: 108.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.15
• LOG S: -1.65
• 极化表面积: 115.56 Å^2
• 可自由旋转的化学键: 3