N,4-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 490902
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2ccccc2)C)c(nc(nc1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1C)C(C)C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C20H22N4OS/c1-13(2)18-21-10-17(14(3)22-18)20(25)24(4)11-16-12-26-19(23-16)15-8-6-5-7-9-15/h5-10,12-13H,11H2,1-4H3
• InChIKey: APVYKNRCYAISJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-isopropyl-N,4-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-isopropyl-N,4-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.710176
• LogD (pH = 7.4): 3.7103953
• Log P: 3.7103982
• 摩尔折射率: 114.4118 cm^3
• 极化性: 39.909508 Å^3
• 极化表面积: 58.98 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: 0
• Log P: 2.84
• LOG S: -4.3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5