2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}acetamide

• ChemBase编号: 402241
• 分子式: C12H15N5O3S
• 平均质量: 309.3442
• 单一同位素质量: 309.08956037
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)[nH]c1=O)NCCSc1nccn1C
• InChI: InChI=1S/C12H15N5O3S/c1-17-4-2-14-12(17)21-5-3-13-9(18)6-8-7-15-11(20)16-10(8)19/h2,4,7H,3,5-6H2,1H3,(H,13,18)(H2,15,16,19,20)
• InChIKey: APDXTGAMMDFLSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}acetamide
• 别名: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.67369
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1366409
• LogD (pH = 7.4): -0.96413815
• Log P: -0.9589715
• 摩尔折射率: 77.6876 cm^3
• 极化性: 29.48331 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.24
• LOG S: -2.56
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 6