N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 635853
• 分子式: C15H13N5O3S
• 平均质量: 343.36042
• 单一同位素质量: 343.0739103
• SMILES: c1(sc(nn1)Cc1c(C)cccc1)NC(=O)c1cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)Nc1nnc(s1)Cc1ccccc1C
• InChI: InChI=1S/C15H13N5O3S/c1-8-4-2-3-5-9(8)6-12-19-20-15(24-12)18-13(22)10-7-11(21)17-14(23)16-10/h2-5,7H,6H2,1H3,(H,18,20,22)(H2,16,17,21,23)
• InChIKey: PNPHNOPPPLSKGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-[5-(2-methylbenzyl)-1,3,4-thiadiazol-2-yl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -2.34
• 极化表面积: 120.6 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 3
• Log P: 0.75

JChem

• 摩尔折射率: 90.5602 cm^3
• 极化性: 32.361927 Å^3
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.234884
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.13668
• LogD (pH = 7.4): 1.130547
• Log P: 1.1367594