1-tert-butyl-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 519355
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)C1CN(C(=O)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H26N4O3/c1-11-8-12(2)20(16(24)19-11)7-6-18-15(23)13-9-14(22)21(10-13)17(3,4)5/h8,13H,6-7,9-10H2,1-5H3,(H,18,23)
• InChIKey: MJPAJIUJRXWPNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.653728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.642696
• LogD (pH = 7.4): -0.64269567
• Log P: -0.64269567
• 摩尔折射率: 92.0671 cm^3
• 极化性: 34.73545 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: 1.29
• LOG S: -2.54
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5