4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine

• ChemBase编号: 746840
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c12c(c(C(=O)N3Cc4c([nH]cn4)CC3)cc(n2)C)c(nn1C)C
• Canonical SMILES: Cc1cc(C(=O)N2CCc3c(C2)nc[nH]3)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C16H18N6O/c1-9-6-11(14-10(2)20-21(3)15(14)19-9)16(23)22-5-4-12-13(7-22)18-8-17-12/h6,8H,4-5,7H2,1-3H3,(H,17,18)
• InChIKey: AUBFHPYROCCPKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine
• IUPAC传统名: 4-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1,3,6-trimethylpyrazolo[3,4-b]pyridine
• 别名: 1,3,6-trimethyl-4-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)-1H-pyrazolo[3,4-b]pyridine

理论计算性质

JChem

• Acid pKa: 12.444683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.98213625
• LogD (pH = 7.4): -0.46749485
• Log P: -0.4508307
• 摩尔折射率: 97.4823 cm^3
• 极化性: 32.423756 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.29
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 1