5-{2-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-2-(pyridin-3-yl)pyrimidin-4-ol

• ChemBase编号: 617461
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: C(=O)(c1c(nc(nc1)c1cnccc1)O)N1C(CCn2cncc2)CCCC1
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)N1CCCCC1CCn1cncc1
• InChI: InChI=1S/C20H22N6O2/c27-19-17(13-23-18(24-19)15-4-3-7-21-12-15)20(28)26-9-2-1-5-16(26)6-10-25-11-8-22-14-25/h3-4,7-8,11-14,16H,1-2,5-6,9-10H2,(H,23,24,27)
• InChIKey: SZFLFPANPLHNBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.741091
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5250747
• LogD (pH = 7.4): 2.1063948
• Log P: 2.1836696
• 摩尔折射率: 115.7608 cm^3
• 极化性: 39.947838 Å^3
• 极化表面积: 97.03 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: 0.29
• LOG S: -3.52
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5