N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 602046
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: c1(nc(cs1)CNC(=O)c1cnc(nc1)Nc1ccccc1)N(C)C
• Canonical SMILES: CN(c1scc(n1)CNC(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C17H18N6OS/c1-23(2)17-22-14(11-25-17)10-18-15(24)12-8-19-16(20-9-12)21-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3,(H,18,24)(H,19,20,21)
• InChIKey: LVKXTSDYSMFFMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.71461
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.499376
• LogD (pH = 7.4): 2.499788
• Log P: 2.4997952
• 摩尔折射率: 98.3303 cm^3
• 极化性: 36.161053 Å^3
• 极化表面积: 83.04 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: 2
• Log P: 0.97
• LOG S: -2.61
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 6