2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-{1-[(4-methylphenyl)methyl]cyclopropyl}acetamide

• ChemBase编号: 449551
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NC1(CC1)Cc1ccc(cc1)C)C
• Canonical SMILES: O=C(NC1(CC1)Cc1ccc(cc1)C)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C18H21N3O3/c1-12-3-5-13(6-4-12)10-18(7-8-18)20-15(22)9-14-11-19-17(24)21(2)16(14)23/h3-6,11H,7-10H2,1-2H3,(H,19,24)(H,20,22)
• InChIKey: FHXDKDWNGCSZSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-{1-[(4-methylphenyl)methyl]cyclopropyl}acetamide
• IUPAC传统名: 2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)-N-{1-[(4-methylphenyl)methyl]cyclopropyl}acetamide
• 别名: N-[1-(4-methylbenzyl)cyclopropyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.559174
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2208811
• LogD (pH = 7.4): 1.2205874
• Log P: 1.2208849
• 摩尔折射率: 89.718 cm^3
• 极化性: 34.29414 Å^3
• 极化表面积: 78.51 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: 1.96
• LOG S: -3.26
• 极化表面积: 83.96 Å^2
• 可自由旋转的化学键: 5