[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl][(2,3,5-trimethyl-1H-indol-7-yl)methyl]amine

• ChemBase编号: 545362
• 分子式: C21H24N4
• 平均质量: 332.44206
• 单一同位素质量: 332.20009679
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNCc1nc2c(n1C)cccc2)C
• Canonical SMILES: Cc1cc(CNCc2nc3c(n2C)cccc3)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C21H24N4/c1-13-9-16(21-17(10-13)14(2)15(3)23-21)11-22-12-20-24-18-7-5-6-8-19(18)25(20)4/h5-10,22-23H,11-12H2,1-4H3
• InChIKey: CJJYZRHIMKYLCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methyl-1H-1,3-benzodiazol-2-yl)methyl][(2,3,5-trimethyl-1H-indol-7-yl)methyl]amine
• IUPAC传统名: [(1-methyl-1,3-benzodiazol-2-yl)methyl][(2,3,5-trimethyl-1H-indol-7-yl)methyl]amine
• 别名: 1-(1-methyl-1H-benzimidazol-2-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 17.50333
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8907467
• LogD (pH = 7.4): 3.6032515
• Log P: 4.164335
• 摩尔折射率: 103.3714 cm^3
• 极化性: 41.85373 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: 3.54
• LOG S: -5.41
• 极化表面积: 45.64 Å^2
• 可自由旋转的化学键: 4