N-{1-[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 672079
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: c1(cn(nc1)C)c1nc(N2CC(NC(=O)C)CC2)ncc1
• Canonical SMILES: CC(=O)NC1CCN(C1)c1nccc(n1)c1cnn(c1)C
• InChI: InChI=1S/C14H18N6O/c1-10(21)17-12-4-6-20(9-12)14-15-5-3-13(18-14)11-7-16-19(2)8-11/h3,5,7-8,12H,4,6,9H2,1-2H3,(H,17,21)
• InChIKey: VRQAUPUEHWOKQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-{1-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]pyrrolidin-3-yl}acetamide
• 别名: N-{1-[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.105416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26601535
• LogD (pH = 7.4): 0.26754618
• Log P: 0.26756573
• 摩尔折射率: 90.7247 cm^3
• 极化性: 30.734652 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: 0.12
• LOG S: -2.7
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3