N-[1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 547998
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n1c(N2CC(NC(=O)C)CC2)cc(nc1c1ccccc1)C
• Canonical SMILES: CC(=O)NC1CCN(C1)c1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C17H20N4O/c1-12-10-16(21-9-8-15(11-21)19-13(2)22)20-17(18-12)14-6-4-3-5-7-14/h3-7,10,15H,8-9,11H2,1-2H3,(H,19,22)
• InChIKey: AIMNPSJVNAVTQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.516128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7133665
• LogD (pH = 7.4): 2.4410784
• Log P: 2.4661672
• 摩尔折射率: 97.4272 cm^3
• 极化性: 33.24101 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.33
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3