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

• ChemBase编号: 789101
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(C(=O)N2CCC(CC2)c2ccncc2)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C22H22N4O2/c1-15-2-4-18(5-3-15)20-24-14-19(21(27)25-20)22(28)26-12-8-17(9-13-26)16-6-10-23-11-7-16/h2-7,10-11,14,17H,8-9,12-13H2,1H3,(H,24,25,27)
• InChIKey: KVKUGBLTUOSBKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.787639
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0541587
• LogD (pH = 7.4): 4.168344
• Log P: 4.170264
• 摩尔折射率: 118.9695 cm^3
• 极化性: 41.19451 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: 2.05
• LOG S: -2.38
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3