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

• ChemBase编号: 660379
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: C(=O)(N1C(c2cnccc2)CCCC1)c1c(nc(c2nc(sc2)C)nc1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C19H19N5O2S/c1-12-22-15(11-27-12)17-21-10-14(18(25)23-17)19(26)24-8-3-2-6-16(24)13-5-4-7-20-9-13/h4-5,7,9-11,16H,2-3,6,8H2,1H3,(H,21,23,25)
• InChIKey: RAFLYQDSWZXQSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.578016
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1020846
• LogD (pH = 7.4): 3.1699653
• Log P: 3.171222
• 摩尔折射率: 112.8446 cm^3
• 极化性: 39.019 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: 0.5
• LOG S: -1.11
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 3