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

• ChemBase编号: 821591
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(C(=O)N2CCC(CCn3c(ncc3)C)CC2)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)N1CCC(CC1)CCn1ccnc1C
• InChI: InChI=1S/C21H24N6O2/c1-15-22-9-13-26(15)10-5-16-6-11-27(12-7-16)21(29)17-14-24-19(25-20(17)28)18-4-2-3-8-23-18/h2-4,8-9,13-14,16H,5-7,10-12H2,1H3,(H,24,25,28)
• InChIKey: RUWSCLQKDOGQBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.619085
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5863054
• LogD (pH = 7.4): 2.4334714
• Log P: 2.68842
• 摩尔折射率: 120.0799 cm^3
• 极化性: 41.63765 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: 0.07
• LOG S: -3.43
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5