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

• ChemBase编号: 765268
• 分子式: C13H17N5O3S
• 平均质量: 323.37078
• 单一同位素质量: 323.10521043
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(CCn1ccc(=O)[nH]c1=O)NCCSc1nccn1C
• InChI: InChI=1S/C13H17N5O3S/c1-17-8-4-15-13(17)22-9-5-14-10(19)2-6-18-7-3-11(20)16-12(18)21/h3-4,7-8H,2,5-6,9H2,1H3,(H,14,19)(H,16,20,21)
• InChIKey: GWVCGFQLXRRSTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762044
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.71784097
• LogD (pH = 7.4): -0.54492456
• Log P: -0.5401768
• 摩尔折射率: 82.7448 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.99
• LOG S: -2.02
• 极化表面积: 101.78 Å^2
• 可自由旋转的化学键: 7