2-(4-methylphenyl)-5-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 625411
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: C(=O)(N1C(c2nccs2)CCCC1)c1c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N1CCCCC1c1nccs1
• InChI: InChI=1S/C20H20N4O2S/c1-13-5-7-14(8-6-13)17-22-12-15(18(25)23-17)20(26)24-10-3-2-4-16(24)19-21-9-11-27-19/h5-9,11-12,16H,2-4,10H2,1H3,(H,22,23,25)
• InChIKey: QBQBWIMIBLAVOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylphenyl)-5-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-(4-methylphenyl)-5-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-(4-methylphenyl)-5-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.778463
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.589895
• LogD (pH = 7.4): 4.589888
• Log P: 4.590067
• 摩尔折射率: 115.3761 cm^3
• 极化性: 39.88103 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.07
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3