5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-2-(pyridin-4-yl)pyrimidin-4-ol

• ChemBase编号: 498180
• 分子式: C22H22N4O2S
• 平均质量: 406.50068
• 单一同位素质量: 406.14634696
• SMILES: c1(C(=O)N2CCC(Sc3c(C)cccc3)CC2)c(nc(nc1)c1ccncc1)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CCC(CC1)Sc1ccccc1C)c1ccncc1
• InChI: InChI=1S/C22H22N4O2S/c1-15-4-2-3-5-19(15)29-17-8-12-26(13-9-17)22(28)18-14-24-20(25-21(18)27)16-6-10-23-11-7-16/h2-7,10-11,14,17H,8-9,12-13H2,1H3,(H,24,25,27)
• InChIKey: JDBAUUSSWOMFFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-2-(pyridin-4-yl)pyrimidin-4-ol
• IUPAC传统名: 5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-2-(pyridin-4-yl)pyrimidin-4-ol
• 别名: 5-({4-[(2-methylphenyl)thio]piperidin-1-yl}carbonyl)-2-pyridin-4-ylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.773372
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1643553
• LogD (pH = 7.4): 4.1658235
• Log P: 4.1660233
• 摩尔折射率: 126.5622 cm^3
• 极化性: 44.246635 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: 2.5
• LOG S: -4.3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 4