4-hydroxy-2-methyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 518042
• 分子式: C11H13N5O2S2
• 平均质量: 311.38322
• 单一同位素质量: 311.05106668
• SMILES: s1c(nnc1C)SCCNC(=O)c1c(nc(nc1)C)O
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NCCSc1nnc(s1)C
• InChI: InChI=1S/C11H13N5O2S2/c1-6-13-5-8(10(18)14-6)9(17)12-3-4-19-11-16-15-7(2)20-11/h5H,3-4H2,1-2H3,(H,12,17)(H,13,14,18)
• InChIKey: MOLMTYQEEDYRLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-methyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-methyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-methyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.947218
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1813624
• LogD (pH = 7.4): 1.1812506
• Log P: 1.1813704
• 摩尔折射率: 79.9125 cm^3
• 极化性: 28.941044 Å^3
• 极化表面积: 100.89 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: 6
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.24
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 5