1-(2-{[4-(4-methylphenyl)-5-(pyridin-4-yl)pyrimidin-2-yl]amino}ethyl)piperidin-4-ol

• ChemBase编号: 685653
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(c(cnc(n1)NCCN1CCC(CC1)O)c1ccncc1)c1ccc(cc1)C
• Canonical SMILES: OC1CCN(CC1)CCNc1ncc(c(n1)c1ccc(cc1)C)c1ccncc1
• InChI: InChI=1S/C23H27N5O/c1-17-2-4-19(5-3-17)22-21(18-6-10-24-11-7-18)16-26-23(27-22)25-12-15-28-13-8-20(29)9-14-28/h2-7,10-11,16,20,29H,8-9,12-15H2,1H3,(H,25,26,27)
• InChIKey: FHDOOZNRMGICNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9486885
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.04901954
• LogD (pH = 7.4): 1.7637231
• Log P: 2.5140538
• 摩尔折射率: 117.3902 cm^3
• 极化性: 46.827198 Å^3
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.05
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 6