N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase编号: 685675
• 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)Cc1c(=O)[nH]c(=O)[nH]c1)c1ccccc1
• Canonical SMILES: O=C(Cc1c[nH]c(=O)[nH]c1=O)NCC1(CC1(C)C)c1ccccc1
• InChI: InChI=1S/C18H21N3O3/c1-17(2)10-18(17,13-6-4-3-5-7-13)11-20-14(22)8-12-9-19-16(24)21-15(12)23/h3-7,9H,8,10-11H2,1-2H3,(H,20,22)(H2,19,21,23,24)
• InChIKey: BEDBEJCSUZNVEG-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-5-yl)acetamide
• IUPAC传统名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)acetamide
• 别名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.673675
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.9607394
• LogD (pH = 7.4): 0.958488
• Log P: 0.96076816
• 摩尔折射率: 88.7705 cm^3
• 极化性: 34.368866 Å^3
• 极化表面积: 87.3 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: 3
• Log P: 2.08
• LOG S: -3.36
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 5