[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 433773
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: n1c([nH]c2c1cccc2C)CCNCc1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCCc1[nH]c2c(n1)cccc2C
• InChI: InChI=1S/C22H23N5/c1-15-5-3-7-18(11-15)22-24-13-17(14-25-22)12-23-10-9-20-26-19-8-4-6-16(2)21(19)27-20/h3-8,11,13-14,23H,9-10,12H2,1-2H3,(H,26,27)
• InChIKey: VQTYOGBUMGLKNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: [2-(4-methyl-3H-1,3-benzodiazol-2-yl)ethyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• 别名: 2-(7-methyl-1H-benzimidazol-2-yl)-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 12.79477
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6328611
• LogD (pH = 7.4): 2.8802094
• Log P: 4.3311925
• 摩尔折射率: 119.0133 cm^3
• 极化性: 43.315964 Å^3
• 极化表面积: 66.49 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: 4
• 质子供体: 2
• Log P: 3.44
• LOG S: -3.74
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6