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

• ChemBase编号: 748229
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: n1c([nH]c2c1cccc2)CN(Cc1cnc(nc1)c1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C21H21N5/c1-15-6-5-7-17(10-15)21-22-11-16(12-23-21)13-26(2)14-20-24-18-8-3-4-9-19(18)25-20/h3-12H,13-14H2,1-2H3,(H,24,25)
• InChIKey: YDALIKNPBCVRMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.480416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.240643
• LogD (pH = 7.4): 4.019577
• Log P: 4.048561
• 摩尔折射率: 114.5674 cm^3
• 极化性: 41.6333 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -3.52
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5