1'-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 851436
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c12c(C(=O)N3CCC4(c5c([nH]cn5)CCN4C)CC3)cnn1c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)C(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C20H25N7O/c1-13-10-14(2)27-18(24-13)15(11-23-27)19(28)26-8-5-20(6-9-26)17-16(21-12-22-17)4-7-25(20)3/h10-12H,4-9H2,1-3H3,(H,21,22)
• InChIKey: MZNZGPMMDKUQAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]-5-methyl-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): -1.703734
• LogD (pH = 7.4): -0.34250632
• Log P: -0.044487037
• 摩尔折射率: 118.2202 cm^3
• 极化性: 39.90432 Å^3
• 极化表面积: 82.42 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: -1.14
• LOG S: -2.3
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 1