1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 790912
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1c(c(c(nc1N1CCCC1)C)C)N1CCC(CC1)(c1cnccc1)O
• Canonical SMILES: Cc1nc(nc(c1C)N1CCC(CC1)(O)c1cccnc1)N1CCCC1
• InChI: InChI=1S/C20H27N5O/c1-15-16(2)22-19(25-10-3-4-11-25)23-18(15)24-12-7-20(26,8-13-24)17-6-5-9-21-14-17/h5-6,9,14,26H,3-4,7-8,10-13H2,1-2H3
• InChIKey: FZJYDSRFBNMGAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.785689
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.65850776
• LogD (pH = 7.4): 2.039476
• Log P: 2.3382847
• 摩尔折射率: 105.0823 cm^3
• 极化性: 38.76732 Å^3
• 极化表面积: 65.38 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: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.95
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3