2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[3-(pyrimidin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 386945
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1CC(c2ncncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccncn1)Cn1nc(cc1N)C
• InChI: InChI=1S/C15H20N6O/c1-11-7-14(16)21(19-11)9-15(22)20-6-2-3-12(8-20)13-4-5-17-10-18-13/h4-5,7,10,12H,2-3,6,8-9,16H2,1H3
• InChIKey: JKRXGJGDENXVMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47817087
• LogD (pH = 7.4): -0.45559222
• Log P: -0.45529664
• 摩尔折射率: 94.1048 cm^3
• 极化性: 31.23045 Å^3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.42
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 3