(1-{[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl}pyrrolidin-3-yl)methanamine

• ChemBase编号: 745581
• 分子式: C17H26N4
• 平均质量: 286.41514
• 单一同位素质量: 286.21574685
• SMILES: c1(n(c2c(n1)cccc2)CC(C)C)CN1CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)Cc1nc2c(n1CC(C)C)cccc2
• InChI: InChI=1S/C17H26N4/c1-13(2)10-21-16-6-4-3-5-15(16)19-17(21)12-20-8-7-14(9-18)11-20/h3-6,13-14H,7-12,18H2,1-2H3
• InChIKey: PUUQFEFVOZLDME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl}pyrrolidin-3-yl)methanamine
• IUPAC传统名: (1-{[1-(2-methylpropyl)-1,3-benzodiazol-2-yl]methyl}pyrrolidin-3-yl)methanamine
• 别名: ({1-[(1-isobutyl-1H-benzimidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4882696
• LogD (pH = 7.4): -0.71675926
• Log P: 2.010813
• 摩尔折射率: 86.9791 cm^3
• 极化性: 35.371197 Å^3
• 极化表面积: 47.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.11
• 极化表面积: 47.08 Å^2
• 可自由旋转的化学键: 5