N-[1-(methoxymethyl)cyclopentyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 835723
• 分子式: C14H21N3O4
• 平均质量: 295.33424
• 单一同位素质量: 295.15320617
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC1(COC)CCCC1)C
• Canonical SMILES: COCC1(CCCC1)NC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C14H21N3O4/c1-16-10(8-11(18)17(2)13(16)20)12(19)15-14(9-21-3)6-4-5-7-14/h8H,4-7,9H2,1-3H3,(H,15,19)
• InChIKey: XKKKFKROHVLRIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(methoxymethyl)cyclopentyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[1-(methoxymethyl)cyclopentyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[1-(methoxymethyl)cyclopentyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.116618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13208425
• LogD (pH = 7.4): -0.13208392
• Log P: -0.13208385
• 摩尔折射率: 77.1332 cm^3
• 极化性: 29.227962 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.66
• 极化表面积: 82.33 Å^2
• 可自由旋转的化学键: 4