5-oxo-1-[4-(propan-2-yl)phenyl]-N-(pyrimidin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 358908
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1ncncc1)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)C(C)C)NCc1ccncn1
• InChI: InChI=1S/C19H22N4O2/c1-13(2)14-3-5-17(6-4-14)23-11-15(9-18(23)24)19(25)21-10-16-7-8-20-12-22-16/h3-8,12-13,15H,9-11H2,1-2H3,(H,21,25)
• InChIKey: QFLMKUSXUOXNKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-[4-(propan-2-yl)phenyl]-N-(pyrimidin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(4-isopropylphenyl)-5-oxo-N-(pyrimidin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 1-(4-isopropylphenyl)-5-oxo-N-(4-pyrimidinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.619267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2248315
• LogD (pH = 7.4): 1.2248539
• Log P: 1.2248545
• 摩尔折射率: 94.6825 cm^3
• 极化性: 36.30531 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.13
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5