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

• ChemBase编号: 319144
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: C(=O)(N1C(c2nccs2)CCCC1)c1c(nc(nc1)c1ccncc1)O
• Canonical SMILES: O=C(N1CCCCC1c1nccs1)c1cnc(nc1O)c1ccncc1
• InChI: InChI=1S/C18H17N5O2S/c24-16-13(11-21-15(22-16)12-4-6-19-7-5-12)18(25)23-9-2-1-3-14(23)17-20-8-10-26-17/h4-8,10-11,14H,1-3,9H2,(H,21,22,24)
• InChIKey: ZYTNXHWOXRUGEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.764245
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8546598
• LogD (pH = 7.4): 2.856287
• Log P: 2.856493
• 摩尔折射率: 108.178 cm^3
• 极化性: 37.24886 Å^3
• 极化表面积: 92.1 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: 6
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.5
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 3