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

• ChemBase编号: 745192
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)C1CN(C(=O)C1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CC(CC1=O)C(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C21H26N4O3/c1-14-4-6-17(7-5-14)12-24-13-18(11-19(24)26)20(27)22-8-9-25-16(3)10-15(2)23-21(25)28/h4-7,10,18H,8-9,11-13H2,1-3H3,(H,22,27)
• InChIKey: OXTJEYVRDVQVJB-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-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-1-(4-methylbenzyl)-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.499021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5412389
• LogD (pH = 7.4): 0.5412392
• Log P: 0.5412392
• 摩尔折射率: 107.9153 cm^3
• 极化性: 40.54082 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: 2.23
• LOG S: -3.9
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6