2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}acetamide

• ChemBase编号: 322655
• 分子式: C16H15N5O3S
• 平均质量: 357.387
• 单一同位素质量: 357.08956037
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)Nc1sc(nn1)Cc1c(C)cccc1
• Canonical SMILES: O=C(Cn1ccc(=O)[nH]c1=O)Nc1nnc(s1)Cc1ccccc1C
• InChI: InChI=1S/C16H15N5O3S/c1-10-4-2-3-5-11(10)8-14-19-20-15(25-14)17-13(23)9-21-7-6-12(22)18-16(21)24/h2-7H,8-9H2,1H3,(H,17,20,23)(H,18,22,24)
• InChIKey: OZPVYYJWQRVBFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}acetamide
• IUPAC传统名: 2-(2,4-dioxo-3H-pyrimidin-1-yl)-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}acetamide
• 别名: 2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[5-(2-methylbenzyl)-1,3,4-thiadiazol-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 9.632343
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2107602
• LogD (pH = 7.4): 1.2083048
• Log P: 1.2107923
• 摩尔折射率: 94.2362 cm^3
• 极化性: 34.186497 Å^3
• 极化表面积: 104.29 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: 5
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.66
• 极化表面积: 109.74 Å^2
• 可自由旋转的化学键: 5