4-hydroxy-N-methyl-2-(4-methylphenyl)-N-[1-(1,3-thiazol-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 419820
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: C(=O)(c1c(nc(nc1)c1ccc(cc1)C)O)N(C(c1nccs1)C)C
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N(C(c1nccs1)C)C
• InChI: InChI=1S/C18H18N4O2S/c1-11-4-6-13(7-5-11)15-20-10-14(16(23)21-15)18(24)22(3)12(2)17-19-8-9-25-17/h4-10,12H,1-3H3,(H,20,21,23)
• InChIKey: NNPDTJRJYHWAFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-[1-(1,3-thiazol-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-[1-(1,3-thiazol-2-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-[1-(1,3-thiazol-2-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.781748
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.144364
• LogD (pH = 7.4): 4.144361
• Log P: 4.1445384
• 摩尔折射率: 107.9827 cm^3
• 极化性: 36.9285 Å^3
• 极化表面积: 79.21 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: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.81
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 4