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

• ChemBase编号: 545161
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: C(=O)(c1c(nc(nc1)c1ncccc1)O)N1C(CCc2ncccc2)CCCC1
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CCCCC1CCc1ccccn1)c1ccccn1
• InChI: InChI=1S/C22H23N5O2/c28-21-18(15-25-20(26-21)19-9-2-5-13-24-19)22(29)27-14-6-3-8-17(27)11-10-16-7-1-4-12-23-16/h1-2,4-5,7,9,12-13,15,17H,3,6,8,10-11,14H2,(H,25,26,28)
• InChIKey: HIPKRXOWXNTLDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.61018
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7217872
• LogD (pH = 7.4): 3.768561
• Log P: 3.7694666
• 摩尔折射率: 119.9708 cm^3
• 极化性: 42.229946 Å^3
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.0
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 5