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

• ChemBase编号: 698162
• 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)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)NCCn1c(C)cc(nc1=O)C)C
• InChI: InChI=1S/C17H26N4O3/c1-11(2)9-20-10-14(8-15(20)22)16(23)18-5-6-21-13(4)7-12(3)19-17(21)24/h7,11,14H,5-6,8-10H2,1-4H3,(H,18,23)
• InChIKey: MAOURRCBAAPNCK-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]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-1-isobutyl-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.653734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4523525
• LogD (pH = 7.4): -0.45235214
• Log P: -0.45235214
• 摩尔折射率: 92.0057 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.08
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6