4-(1H-1,3-benzodiazol-2-yl)-N-[(2-methylpyrimidin-5-yl)methyl]aniline

• ChemBase编号: 826965
• 分子式: C19H17N5
• 平均质量: 315.37178
• 单一同位素质量: 315.14839557
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NCc2cnc(nc2)C)cc1
• Canonical SMILES: Cc1ncc(cn1)CNc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H17N5/c1-13-20-10-14(11-21-13)12-22-16-8-6-15(7-9-16)19-23-17-4-2-3-5-18(17)24-19/h2-11,22H,12H2,1H3,(H,23,24)
• InChIKey: JUAQARKBGUTDTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,3-benzodiazol-2-yl)-N-[(2-methylpyrimidin-5-yl)methyl]aniline
• IUPAC传统名: 4-(1H-1,3-benzodiazol-2-yl)-N-[(2-methylpyrimidin-5-yl)methyl]aniline
• 别名: 4-(1H-benzimidazol-2-yl)-N-[(2-methyl-5-pyrimidinyl)methyl]aniline

理论计算性质

JChem

• Acid pKa: 11.6404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.015522
• LogD (pH = 7.4): 3.2117546
• Log P: 3.2150035
• 摩尔折射率: 106.1652 cm^3
• 极化性: 37.51909 Å^3
• 极化表面积: 66.49 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: 2.85
• LOG S: -3.93
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4