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

• ChemBase编号: 415937
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c1(cn(nc1)C)c1nc(ncc1)NC1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)Nc1nccc(n1)c1cnn(c1)C
• InChI: InChI=1S/C15H20N6O/c1-11(22)21-7-4-13(5-8-21)18-15-16-6-3-14(19-15)12-9-17-20(2)10-12/h3,6,9-10,13H,4-5,7-8H2,1-2H3,(H,16,18,19)
• InChIKey: DVNFPXIPIBXMBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino}piperidin-1-yl)ethanone
• 别名: N-(1-acetylpiperidin-4-yl)-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.015358
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08635352
• LogD (pH = 7.4): -0.084093094
• Log P: -0.084064186
• 摩尔折射率: 96.252 cm^3
• 极化性: 32.57481 Å^3
• 极化表面积: 75.94 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: -0.43
• LOG S: -2.34
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3