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

• ChemBase编号: 389779
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n1c(c(C(=O)NCc2nc(sc2)CCC)cnc1c1ccc(cc1)C)O
• Canonical SMILES: CCCc1scc(n1)CNC(=O)c1cnc(nc1O)c1ccc(cc1)C
• InChI: InChI=1S/C19H20N4O2S/c1-3-4-16-22-14(11-26-16)9-21-18(24)15-10-20-17(23-19(15)25)13-7-5-12(2)6-8-13/h5-8,10-11H,3-4,9H2,1-2H3,(H,21,24)(H,20,23,25)
• InChIKey: KETIHMOPGANBKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.787195
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.6536455
• LogD (pH = 7.4): 4.6542106
• Log P: 4.6543927
• 摩尔折射率: 112.4115 cm^3
• 极化性: 38.683422 Å^3
• 极化表面积: 88.0 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: 5
• 质子供体: 2
• Log P: 3.79
• LOG S: -5.12
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 6