[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][(2-methylphenyl)(pyridin-4-yl)methyl]amine

• ChemBase编号: 739145
• 分子式: C23H24N4
• 平均质量: 356.46346
• 单一同位素质量: 356.20009679
• SMILES: n1c([nH]c2c1ccc(c2C)C)CNC(c1c(C)cccc1)c1ccncc1
• Canonical SMILES: Cc1ccccc1C(c1ccncc1)NCc1[nH]c2c(n1)ccc(c2C)C
• InChI: InChI=1S/C23H24N4/c1-15-8-9-20-22(17(15)3)27-21(26-20)14-25-23(18-10-12-24-13-11-18)19-7-5-4-6-16(19)2/h4-13,23,25H,14H2,1-3H3,(H,26,27)
• InChIKey: GHHSDQTYXJJEOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][(2-methylphenyl)(pyridin-4-yl)methyl]amine
• IUPAC传统名: [(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl][(2-methylphenyl)(pyridin-4-yl)methyl]amine
• 别名: N-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-1-(2-methylphenyl)-1-pyridin-4-ylmethanamine

理论计算性质

JChem

• Acid pKa: 12.078775
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2812688
• LogD (pH = 7.4): 4.5910516
• Log P: 4.7223244
• 摩尔折射率: 109.4056 cm^3
• 极化性: 43.531384 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 3.34
• LOG S: -2.34
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5