N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 454132
• 分子式: C20H17ClN6O
• 平均质量: 392.84158
• 单一同位素质量: 392.11523687
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CN(C(=O)c1cnc(nc1)Nc1ccccc1)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CN(C(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C20H17ClN6O/c1-27(12-18-25-16-8-7-14(21)9-17(16)26-18)19(28)13-10-22-20(23-11-13)24-15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,25,26)(H,22,23,24)
• InChIKey: VBPCVHQYKNDBDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[(5-chloro-1H-benzimidazol-2-yl)methyl]-N-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.352443
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.074442
• LogD (pH = 7.4): 3.1532273
• Log P: 3.154382
• 摩尔折射率: 107.6812 cm^3
• 极化性: 41.564186 Å^3
• 极化表面积: 86.8 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: 2
• Log P: 2.02
• LOG S: -3.79
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5