2-(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-2-yl)-6-methyl-1H-1,3-benzodiazole

• ChemBase编号: 498153
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(nn2c(c1)nc(cc2C)C)C(=O)N1C(c2nc3c([nH]2)cc(cc3)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1cc2n(n1)c(C)cc(n2)C
• InChI: InChI=1S/C21H22N6O/c1-12-6-7-15-16(9-12)24-20(23-15)18-5-4-8-26(18)21(28)17-11-19-22-13(2)10-14(3)27(19)25-17/h6-7,9-11,18H,4-5,8H2,1-3H3,(H,23,24)
• InChIKey: QHLUKEZTHZFPHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-2-yl)-6-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-2-yl)-5-methyl-3H-1,3-benzodiazole
• 别名: 5,7-dimethyl-2-{[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 11.603436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.720599
• LogD (pH = 7.4): 2.8802838
• Log P: 2.8828197
• 摩尔折射率: 117.1922 cm^3
• 极化性: 41.06177 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: 1.21
• LOG S: -4.07
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2