2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 765143
• 分子式: C16H20ClN5O2
• 平均质量: 349.8153
• 单一同位素质量: 349.13055259
• SMILES: n1(nc(c(c1)Cl)C)CC(=O)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCN(CC1)C(=O)Cn1nc(c(c1)Cl)C
• InChI: InChI=1S/C16H20ClN5O2/c1-10-13(17)8-22(20-10)9-16(24)21-5-3-12(4-6-21)14-7-15(23)19-11(2)18-14/h7-8,12H,3-6,9H2,1-2H3,(H,18,19,23)
• InChIKey: PQWFKNVOZSZVCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-chloro-3-methylpyrazol-1-yl)-1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]ethanone
• 别名: 6-{1-[(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6313523
• LogD (pH = 7.4): 1.6314913
• Log P: 1.6315038
• 摩尔折射率: 102.0287 cm^3
• 极化性: 34.427513 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.36
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3