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

• ChemBase编号: 844074
• 分子式: C14H14N6O2S2
• 平均质量: 362.42996
• 单一同位素质量: 362.06196572
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NCc2nnc(s2)CC)cn1)O
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1cnc(nc1O)c1csc(n1)C
• InChI: InChI=1S/C14H14N6O2S2/c1-3-10-19-20-11(24-10)5-16-13(21)8-4-15-12(18-14(8)22)9-6-23-7(2)17-9/h4,6H,3,5H2,1-2H3,(H,16,21)(H,15,18,22)
• InChIKey: JJEQKCXDDUFOGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.578039
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.8657306
• LogD (pH = 7.4): 1.8654567
• Log P: 1.865736
• 摩尔折射率: 102.0184 cm^3
• 极化性: 33.930954 Å^3
• 极化表面积: 113.78 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: 7
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.42
• 极化表面积: 113.78 Å^2
• 可自由旋转的化学键: 5