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

• ChemBase编号: 771118
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCCC1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)CCNc1nccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C18H28N6O/c1-13-16(14(2)24(4)22-13)15-5-9-19-17(21-15)20-10-6-18(25)7-11-23(3)12-8-18/h5,9,25H,6-8,10-12H2,1-4H3,(H,19,20,21)
• InChIKey: IXFJYVBKVABQLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.61151
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7636616
• LogD (pH = 7.4): -1.0775273
• Log P: 0.3135994
• 摩尔折射率: 112.7693 cm^3
• 极化性: 38.877426 Å^3
• 极化表面积: 79.1 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: 5
• 质子供体: 2
• Log P: 0.51
• LOG S: -1.14
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 10