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

• ChemBase编号: 782609
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2ccccc2)C)c(nc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H18N4OS/c1-12-16(9-19-13(2)20-12)18(23)22(3)10-15-11-24-17(21-15)14-7-5-4-6-8-14/h4-9,11H,10H2,1-3H3
• InChIKey: QVDXEGKSBXEZSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,4-trimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: N,2,4-trimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrimidine-5-carboxamide
• 别名: N,2,4-trimethyl-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): 2.5244045
• LogD (pH = 7.4): 2.5247622
• Log P: 2.5247667
• 摩尔折射率: 105.2104 cm^3
• 极化性: 36.228874 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.34
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4