6-methyl-2-(1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole

• ChemBase编号: 451732
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1C(c2nc3c([nH]2)cc(cc3)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1cnn2c1ncc(c2)C
• InChI: InChI=1S/C20H20N6O/c1-12-5-6-15-16(8-12)24-18(23-15)17-4-3-7-25(17)20(27)14-10-22-26-11-13(2)9-21-19(14)26/h5-6,8-11,17H,3-4,7H2,1-2H3,(H,23,24)
• InChIKey: HEIVDPIEEAQMTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-methyl-2-(1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-2-yl)-3H-1,3-benzodiazole
• 别名: 6-methyl-3-{[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 11.6034565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5172336
• LogD (pH = 7.4): 2.6769233
• Log P: 2.6794593
• 摩尔折射率: 112.8642 cm^3
• 极化性: 39.29835 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.01
• LOG S: -4.24
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2