[(2,3-dimethyl-1H-indol-5-yl)methyl][(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine

• ChemBase编号: 590915
• 分子式: C20H22N4
• 平均质量: 318.41548
• 单一同位素质量: 318.18444672
• SMILES: n1c(n(c2c1cccc2)C)CNCc1cc2c(c([nH]c2cc1)C)C
• Canonical SMILES: Cc1c(C)[nH]c2c1cc(CNCc1nc3c(n1C)cccc3)cc2
• InChI: InChI=1S/C20H22N4/c1-13-14(2)22-17-9-8-15(10-16(13)17)11-21-12-20-23-18-6-4-5-7-19(18)24(20)3/h4-10,21-22H,11-12H2,1-3H3
• InChIKey: OKOKLZNGOGOKFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,3-dimethyl-1H-indol-5-yl)methyl][(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC传统名: [(2,3-dimethyl-1H-indol-5-yl)methyl][(1-methyl-1,3-benzodiazol-2-yl)methyl]amine
• 别名: 1-(2,3-dimethyl-1H-indol-5-yl)-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 17.550922
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.460604
• LogD (pH = 7.4): 3.154968
• Log P: 3.6509132
• 摩尔折射率: 98.3302 cm^3
• 极化性: 40.089596 Å^3
• 极化表面积: 45.64 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: 3
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.96
• 极化表面积: 45.64 Å^2
• 可自由旋转的化学键: 4