1-(2-{[3-(pyridin-4-yl)propyl]amino}pyrimidin-4-yl)piperidin-3-ol

• ChemBase编号: 425823
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCCCc1ccncc1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)NCCCc1ccncc1
• InChI: InChI=1S/C17H23N5O/c23-15-4-2-12-22(13-15)16-7-11-20-17(21-16)19-8-1-3-14-5-9-18-10-6-14/h5-7,9-11,15,23H,1-4,8,12-13H2,(H,19,20,21)
• InChIKey: YMJHJYRCJFDBQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[3-(pyridin-4-yl)propyl]amino}pyrimidin-4-yl)piperidin-3-ol
• IUPAC传统名: 1-(2-{[3-(pyridin-4-yl)propyl]amino}pyrimidin-4-yl)piperidin-3-ol
• 别名: 1-{2-[(3-pyridin-4-ylpropyl)amino]pyrimidin-4-yl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.843195
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.32731223
• LogD (pH = 7.4): 1.743037
• Log P: 1.9192941
• 摩尔折射率: 92.9194 cm^3
• 极化性: 34.05583 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: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -2.0
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 6