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

• ChemBase编号: 816880
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(Cc2cnc(nc2)c2ncccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C22H22N6/c1-15-7-8-17-19(11-15)27-22(26-17)20-6-4-10-28(20)14-16-12-24-21(25-13-16)18-5-2-3-9-23-18/h2-3,5,7-9,11-13,20H,4,6,10,14H2,1H3,(H,26,27)
• InChIKey: TULZVUUUOKCXOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.6137085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.304409
• LogD (pH = 7.4): 3.622682
• Log P: 3.7516923
• 摩尔折射率: 119.3248 cm^3
• 极化性: 43.656796 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.13
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4