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

• ChemBase编号: 562445
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCCC1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)CCNc1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C17H26N6O/c1-13-14(12-23(3)21-13)15-4-8-18-16(20-15)19-9-5-17(24)6-10-22(2)11-7-17/h4,8,12,24H,5-7,9-11H2,1-3H3,(H,18,19,20)
• InChIKey: QXBQYQQOVUPMLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.611418
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9621708
• LogD (pH = 7.4): -1.2770754
• Log P: 0.11403809
• 摩尔折射率: 107.6196 cm^3
• 极化性: 37.11501 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: 0.54
• LOG S: -1.06
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 5