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

• ChemBase编号: 386898
• 分子式: C14H13N5O2S3
• 平均质量: 379.48032
• 单一同位素质量: 379.02313768
• SMILES: n1c(c(C(=O)NCCSc2sc(nn2)C)cnc1c1sccc1)O
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)c1cnc(nc1O)c1cccs1
• InChI: InChI=1S/C14H13N5O2S3/c1-8-18-19-14(24-8)23-6-4-15-12(20)9-7-16-11(17-13(9)21)10-3-2-5-22-10/h2-3,5,7H,4,6H2,1H3,(H,15,20)(H,16,17,21)
• InChIKey: BVEFEQQUNPMKCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.676187
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6643353
• LogD (pH = 7.4): 2.6641176
• Log P: 2.6643407
• 摩尔折射率: 107.5891 cm^3
• 极化性: 36.08848 Å^3
• 极化表面积: 100.89 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: 6
• 质子供体: 2
• Log P: 2.38
• LOG S: -4.0
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 6