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

• ChemBase编号: 491350
• 分子式: C21H27N7O
• 平均质量: 393.48538
• 单一同位素质量: 393.22770852
• SMILES: c12c(c(C(=O)N3CCC4(c5c([nH]cn5)CCN4C)CC3)cc(n2)C)c(nn1C)C
• Canonical SMILES: Cc1cc(C(=O)N2CCC3(CC2)N(C)CCc2c3nc[nH]2)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C21H27N7O/c1-13-11-15(17-14(2)25-27(4)19(17)24-13)20(29)28-9-6-21(7-10-28)18-16(22-12-23-18)5-8-26(21)3/h11-12H,5-10H2,1-4H3,(H,22,23)
• InChIKey: JXQSYPBGQCOSDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methyl-1'-{1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-methyl-1'-[(1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-4-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9047595
• LogD (pH = 7.4): -0.52003634
• Log P: -0.19587743
• 摩尔折射率: 122.9732 cm^3
• 极化性: 42.34327 Å^3
• 极化表面积: 82.94 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: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.46
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 1