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

• ChemBase编号: 677066
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(Cc2cnc(nc2)N2CCCC2)CCC1
• Canonical SMILES: C1CCN(C1)c1ncc(cn1)CN1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H26N6/c1-2-8-19-18(7-1)24-20(25-19)17-6-5-9-26(15-17)14-16-12-22-21(23-13-16)27-10-3-4-11-27/h1-2,7-8,12-13,17H,3-6,9-11,14-15H2,(H,24,25)
• InChIKey: FJYYUCZWBSIYHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.28192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08279895
• LogD (pH = 7.4): 2.0594604
• Log P: 3.018692
• 摩尔折射率: 108.174 cm^3
• 极化性: 42.009586 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: 2.93
• LOG S: -3.34
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4