(1H-1,3-benzodiazol-2-ylmethyl)({[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl})methylamine

• ChemBase编号: 486954
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: n1c([nH]c2c1cccc2)CN(Cc1nc([nH]c1)CC1CCCC1)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)cccc2)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C19H25N5/c1-24(13-19-22-16-8-4-5-9-17(16)23-19)12-15-11-20-18(21-15)10-14-6-2-3-7-14/h4-5,8-9,11,14H,2-3,6-7,10,12-13H2,1H3,(H,20,21)(H,22,23)
• InChIKey: RVVGOBJUTYSAHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-1,3-benzodiazol-2-ylmethyl)({[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl})methylamine
• IUPAC传统名: (1H-1,3-benzodiazol-2-ylmethyl)({[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl})methylamine
• 别名: (1H-benzimidazol-2-ylmethyl){[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}methylamine

理论计算性质

JChem

• Acid pKa: 11.473231
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6838406
• LogD (pH = 7.4): 2.8628967
• Log P: 2.942142
• 摩尔折射率: 95.5004 cm^3
• 极化性: 38.37896 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.96
• LOG S: -3.08
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 6