N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase编号: 633170
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C1(C(C1)(C)C)(CNC(=O)Cn1c(=O)[nH]c(=O)cc1)c1ccccc1
• Canonical SMILES: O=C(Cn1ccc(=O)[nH]c1=O)NCC1(CC1(C)C)c1ccccc1
• InChI: InChI=1S/C18H21N3O3/c1-17(2)11-18(17,13-6-4-3-5-7-13)12-19-15(23)10-21-9-8-14(22)20-16(21)24/h3-9H,10-12H2,1-2H3,(H,19,23)(H,20,22,24)
• InChIKey: FLXQUSPXSFCSSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-2-(2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• 别名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.746839
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1425258
• LogD (pH = 7.4): 1.1406227
• Log P: 1.1425501
• 摩尔折射率: 89.1283 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.72
• 极化表面积: 83.96 Å^2
• 可自由旋转的化学键: 5