2-cyclopropyl-N-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 762563
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)NC1CC(=O)N(c2cc(ccc2)C)C1
• Canonical SMILES: Cc1cccc(c1)N1CC(CC1=O)NC(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C19H20N4O3/c1-11-3-2-4-14(7-11)23-10-13(8-16(23)24)21-18(25)15-9-20-17(12-5-6-12)22-19(15)26/h2-4,7,9,12-13H,5-6,8,10H2,1H3,(H,21,25)(H,20,22,26)
• InChIKey: GZIFTIUXUMZCDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.948075
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6895781
• LogD (pH = 7.4): 0.67899245
• Log P: 0.68971634
• 摩尔折射率: 94.4617 cm^3
• 极化性: 36.138912 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.11
• LOG S: -2.99
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4