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

• ChemBase编号: 651758
• 分子式: C15H14N6O2S2
• 平均质量: 374.44066
• 单一同位素质量: 374.06196572
• SMILES: n1c(c(C(=O)NCCSc2sc(nn2)C)cnc1c1cnccc1)O
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C15H14N6O2S2/c1-9-20-21-15(25-9)24-6-5-17-13(22)11-8-18-12(19-14(11)23)10-3-2-4-16-7-10/h2-4,7-8H,5-6H2,1H3,(H,17,22)(H,18,19,23)
• InChIKey: XXEXNTPLYLXZAM-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-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.751348
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.7829577
• LogD (pH = 7.4): 1.7906523
• Log P: 1.7909428
• 摩尔折射率: 108.5423 cm^3
• 极化性: 36.479805 Å^3
• 极化表面积: 113.78 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: 7
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.38
• 极化表面积: 113.78 Å^2
• 可自由旋转的化学键: 6