2-cyclopropyl-N-{1-[(4-methylphenyl)methyl]cyclopropyl}-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 716410
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)NC1(CC1)Cc1ccc(cc1)C
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)NC1(CC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H21N3O2/c1-12-2-4-13(5-3-12)10-19(8-9-19)22-18(24)15-11-20-16(14-6-7-14)21-17(15)23/h2-5,11,14H,6-10H2,1H3,(H,22,24)(H,20,21,23)
• InChIKey: OXKGBWVKEUUUEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.94803
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1904383
• LogD (pH = 7.4): 2.1798527
• Log P: 2.1905777
• 摩尔折射率: 91.0517 cm^3
• 极化性: 34.908817 Å^3
• 极化表面积: 70.56 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: 3
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.69
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 5