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

• ChemBase编号: 529635
• 分子式: C13H17N5O3S
• 平均质量: 323.37078
• 单一同位素质量: 323.10521043
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NCCSc1nccn1C
• InChI: InChI=1S/C13H17N5O3S/c1-9-7-18(12(21)16-11(9)20)8-10(19)14-4-6-22-13-15-3-5-17(13)2/h3,5,7H,4,6,8H2,1-2H3,(H,14,19)(H,16,20,21)
• InChIKey: NRZDDSPNGWEASN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.001421
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5592932
• LogD (pH = 7.4): -0.3855991
• Log P: -0.38163906
• 摩尔折射率: 82.4025 cm^3
• 极化性: 31.308212 Å^3
• 极化表面积: 96.33 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: 2
• Log P: -0.4
• LOG S: -2.53
• 极化表面积: 101.78 Å^2
• 可自由旋转的化学键: 6