1-(2-{[1-(trimethyl-1H-pyrazol-4-yl)ethyl]amino}pyrimidin-4-yl)piperidin-4-ol

• ChemBase编号: 541915
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(c(nn(c1C)C)C)C(Nc1nc(N2CCC(CC2)O)ccn1)C
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)NC(c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C17H26N6O/c1-11(16-12(2)21-22(4)13(16)3)19-17-18-8-5-15(20-17)23-9-6-14(24)7-10-23/h5,8,11,14,24H,6-7,9-10H2,1-4H3,(H,18,19,20)
• InChIKey: ZZGWCBHEUFMNFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.224869
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.097217984
• LogD (pH = 7.4): 0.9704822
• Log P: 1.1217003
• 摩尔折射率: 109.0045 cm^3
• 极化性: 35.292595 Å^3
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.31
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 4