N-{[1-(methoxymethyl)cyclopentyl]methyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 563307
• 分子式: C13H19N3O4
• 平均质量: 281.30766
• 单一同位素质量: 281.1375561
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)NCC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)CNC(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C13H19N3O4/c1-20-8-13(4-2-3-5-13)7-15-10(17)9-6-14-12(19)16-11(9)18/h6H,2-5,7-8H2,1H3,(H,15,17)(H2,14,16,18,19)
• InChIKey: KTWXMBNNBSISQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(methoxymethyl)cyclopentyl]methyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-{[1-(methoxymethyl)cyclopentyl]methyl}-2,4-dioxo-1,3-dihydropyrimidine-5-carboxamide
• 别名: N-{[1-(methoxymethyl)cyclopentyl]methyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.9747715
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.44138765
• LogD (pH = 7.4): -0.45252213
• Log P: -0.44124365
• 摩尔折射率: 70.8305 cm^3
• 极化性: 27.402323 Å^3
• 极化表面积: 96.53 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: 3
• Log P: -0.39
• LOG S: -2.23
• 极化表面积: 104.05 Å^2
• 可自由旋转的化学键: 5