6-methyl-2-(1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole

• ChemBase编号: 456091
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(Cc2cnc(nc2)N2CCCC2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C21H26N6/c1-15-6-7-17-18(11-15)25-20(24-17)19-5-4-10-27(19)14-16-12-22-21(23-13-16)26-8-2-3-9-26/h6-7,11-13,19H,2-5,8-10,14H2,1H3,(H,24,25)
• InChIKey: HIDKVYQIKOYYDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-methyl-2-(1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)-3H-1,3-benzodiazole
• 别名: 6-methyl-2-(1-{[2-(1-pyrrolidinyl)-5-pyrimidinyl]methyl}-2-pyrrolidinyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.613704
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2229612
• LogD (pH = 7.4): 3.3272438
• Log P: 3.3988326
• 摩尔折射率: 108.3582 cm^3
• 极化性: 42.008686 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4