N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 498416
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: C(=O)(c1cnc(nc1)Nc1ccccc1)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C17H18N6O/c1-12-8-18-15(21-12)11-23(2)16(24)13-9-19-17(20-10-13)22-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,18,21)(H,19,20,22)
• InChIKey: HYXQSNYEFAHVFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.7824
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.64866793
• LogD (pH = 7.4): 1.257773
• Log P: 1.2769794
• 摩尔折射率: 91.5122 cm^3
• 极化性: 33.9696 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: 1.65
• LOG S: -2.96
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5