N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 447491
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)NCC1(C(C1)(C)C)c1ccccc1
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)NCC1(CC1(C)C)c1ccccc1
• InChI: InChI=1S/C18H21N3O3/c1-17(2)10-18(17,12-7-5-4-6-8-12)11-19-14(22)13-9-21(3)16(24)20-15(13)23/h4-9H,10-11H2,1-3H3,(H,19,22)(H,20,23,24)
• InChIKey: IAXPMLPBGDBVIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-methyl-2,4-dioxo-3H-pyrimidine-5-carboxamide
• 别名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.977113
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2516667
• LogD (pH = 7.4): 1.2405913
• Log P: 1.25181
• 摩尔折射率: 89.118 cm^3
• 极化性: 34.368866 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.53
• 极化表面积: 83.96 Å^2
• 可自由旋转的化学键: 4