N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 380727
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: N(C(=O)c1cnc(nc1)Nc1ccccc1)(Cc1n(ccn1)C)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1nccn1C)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C19H20N6O/c1-24-10-9-20-17(24)13-25(16-7-8-16)18(26)14-11-21-19(22-12-14)23-15-5-3-2-4-6-15/h2-6,9-12,16H,7-8,13H2,1H3,(H,21,22,23)
• InChIKey: YCQPMDYJOAIONB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(1-methylimidazol-2-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.804427
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2864101
• LogD (pH = 7.4): 1.817198
• Log P: 1.8348498
• 摩尔折射率: 99.0286 cm^3
• 极化性: 36.91776 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 0.3
• LOG S: -3.31
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6