1-(2-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}pyrimidin-4-yl)piperidin-4-ol

• ChemBase编号: 363756
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: n1c(N2CCC(CC2)O)ccnc1NCCc1c([nH]nc1C)C
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H24N6O/c1-11-14(12(2)21-20-11)3-7-17-16-18-8-4-15(19-16)22-9-5-13(23)6-10-22/h4,8,13,23H,3,5-7,9-10H2,1-2H3,(H,20,21)(H,17,18,19)
• InChIKey: GLIRFTPVGSJDDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}pyrimidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(2-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}pyrimidin-4-yl)piperidin-4-ol
• 别名: 1-(2-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}pyrimidin-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.069884
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.38161883
• LogD (pH = 7.4): 0.69577664
• Log P: 0.8701104
• 摩尔折射率: 94.1247 cm^3
• 极化性: 33.462097 Å^3
• 极化表面积: 89.96 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: 4
• 质子供体: 3
• Log P: 0.92
• LOG S: -2.29
• 极化表面积: 89.96 Å^2
• 可自由旋转的化学键: 5