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

• ChemBase编号: 561227
• 分子式: C13H13N7O2S2
• 平均质量: 363.41802
• 单一同位素质量: 363.05721469
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NC(c2sc(nn2)N)C)cn1)O
• Canonical SMILES: Nc1nnc(s1)C(NC(=O)c1cnc(nc1O)c1csc(n1)C)C
• InChI: InChI=1S/C13H13N7O2S2/c1-5(12-19-20-13(14)24-12)16-10(21)7-3-15-9(18-11(7)22)8-4-23-6(2)17-8/h3-5H,1-2H3,(H2,14,20)(H,16,21)(H,15,18,22)
• InChIKey: GMOMKTMCMFILAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.5816145
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 1.4403582
• LogD (pH = 7.4): 1.4400867
• Log P: 1.4403639
• 摩尔折射率: 101.6184 cm^3
• 极化性: 33.34668 Å^3
• 极化表面积: 139.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.29
• LOG S: -3.41
• 极化表面积: 139.8 Å^2
• 可自由旋转的化学键: 4