1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-4-(pyridin-2-yl)piperidin-4-ol

• ChemBase编号: 784227
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(nc(cc1N1CCC(CC1)(c1ncccc1)O)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1CCC(CC1)(O)c1ccccn1
• InChI: InChI=1S/C20H27N5O2/c1-2-16-15-18(23-19(22-16)25-11-13-27-14-12-25)24-9-6-20(26,7-10-24)17-5-3-4-8-21-17/h3-5,8,15,26H,2,6-7,9-14H2,1H3
• InChIKey: ODKRYSRTYLLWGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-4-(pyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-4-(pyridin-2-yl)piperidin-4-ol
• 别名: 1-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-4-pyridin-2-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.365878
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6067902
• LogD (pH = 7.4): 1.974249
• Log P: 2.2869515
• 摩尔折射率: 105.8295 cm^3
• 极化性: 39.547577 Å^3
• 极化表面积: 74.61 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: 1.65
• LOG S: -3.3
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 4