N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide

• ChemBase编号: 428699
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)C1C(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H22N4O3/c1-13-12-14(2)22(19(26)21-13)11-9-20-17(24)16-8-10-23(18(16)25)15-6-4-3-5-7-15/h3-7,12,16H,8-11H2,1-2H3,(H,20,24)
• InChIKey: RAFNMBKGNOQNQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.123739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31732976
• LogD (pH = 7.4): 0.31732923
• Log P: 0.31733003
• 摩尔折射率: 98.2449 cm^3
• 极化性: 36.933624 Å^3
• 极化表面积: 82.08 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: -0.33
• LOG S: -2.81
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5