1-(2-{[5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-yl]amino}ethyl)piperidin-2-one

• ChemBase编号: 600242
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(c2nc(ncc2C)NCCN2C(=O)CCCC2)n(ncc1)C
• Canonical SMILES: O=C1CCCCN1CCNc1ncc(c(n1)c1ccnn1C)C
• InChI: InChI=1S/C16H22N6O/c1-12-11-18-16(20-15(12)13-6-7-19-21(13)2)17-8-10-22-9-4-3-5-14(22)23/h6-7,11H,3-5,8-10H2,1-2H3,(H,17,18,20)
• InChIKey: CNLHLJVEJRYVOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.734569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0090796
• LogD (pH = 7.4): 1.0127217
• Log P: 1.0127684
• 摩尔折射率: 101.235 cm^3
• 极化性: 34.33069 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 1.69
• LOG S: -2.93
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5