N-methyl-2,4-dioxo-N-(2-phenoxyethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 651061
• 分子式: C14H15N3O4
• 平均质量: 289.2866
• 单一同位素质量: 289.10625598
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N(CCOc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1c[nH]c(=O)[nH]c1=O)CCOc1ccccc1
• InChI: InChI=1S/C14H15N3O4/c1-17(7-8-21-10-5-3-2-4-6-10)13(19)11-9-15-14(20)16-12(11)18/h2-6,9H,7-8H2,1H3,(H2,15,16,18,20)
• InChIKey: JUNYJUWLZXRQTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2,4-dioxo-N-(2-phenoxyethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-2,4-dioxo-N-(2-phenoxyethyl)-1,3-dihydropyrimidine-5-carboxamide
• 别名: N-methyl-2,4-dioxo-N-(2-phenoxyethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.973845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.01626699
• LogD (pH = 7.4): 0.0051089646
• Log P: 0.016411213
• 摩尔折射率: 74.2114 cm^3
• 极化性: 28.464567 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 0.12
• LOG S: -2.72
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 5