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

• ChemBase编号: 831061
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n1c(N2CCC(CC2)O)ccnc1NCCCn1nc(cc1C)C
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)NCCCn1nc(cc1C)C
• InChI: InChI=1S/C17H26N6O/c1-13-12-14(2)23(21-13)9-3-7-18-17-19-8-4-16(20-17)22-10-5-15(24)6-11-22/h4,8,12,15,24H,3,5-7,9-11H2,1-2H3,(H,18,19,20)
• InChIKey: ZSNMUSAOYJACON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.117929
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.409879
• LogD (pH = 7.4): 0.6671074
• Log P: 0.8423327
• 摩尔折射率: 108.9275 cm^3
• 极化性: 35.296883 Å^3
• 极化表面积: 79.1 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: 1.55
• LOG S: -2.93
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 6