methyl 5-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 846530
• 分子式: C17H19N7O3
• 平均质量: 369.37786
• 单一同位素质量: 369.1549375
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cc3c(n(c(n3)N)CC)nc2)C1)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1CN(CC2)C(=O)c1cnc2c(c1)nc(n2CC)N
• InChI: InChI=1S/C17H19N7O3/c1-3-24-14-12(20-17(24)18)6-9(7-19-14)15(25)23-5-4-11-10(8-23)13(22-21-11)16(26)27-2/h6-7H,3-5,8H2,1-2H3,(H2,18,20)(H,21,22)
• InChIKey: JDWKCNPJOCWFTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 5-{2-amino-3-ethylimidazo[4,5-b]pyridine-6-carbonyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: methyl 5-[(2-amino-3-ethyl-3H-imidazo[4,5-b]pyridin-6-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.564605
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.056631453
• LogD (pH = 7.4): 0.08890826
• Log P: 0.092266686
• 摩尔折射率: 98.7058 cm^3
• 极化性: 36.378746 Å^3
• 极化表面积: 132.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.18
• LOG S: -2.92
• 极化表面积: 132.02 Å^2
• 可自由旋转的化学键: 4