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

• ChemBase编号: 315467
• 分子式: C15H16N6O3S
• 平均质量: 360.39094
• 单一同位素质量: 360.1004594
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N(Cc2nc(on2)C)CC)cn1)O
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)c1csc(n1)C)Cc1noc(n1)C
• InChI: InChI=1S/C15H16N6O3S/c1-4-21(6-12-17-8(2)24-20-12)15(23)10-5-16-13(19-14(10)22)11-7-25-9(3)18-11/h5,7H,4,6H2,1-3H3,(H,16,19,22)
• InChIKey: KZKUZXZXRNRUEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.578572
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.4025156
• LogD (pH = 7.4): 2.4022396
• Log P: 2.4025192
• 摩尔折射率: 102.5054 cm^3
• 极化性: 33.96659 Å^3
• 极化表面积: 118.13 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: 8
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.83
• 极化表面积: 118.13 Å^2
• 可自由旋转的化学键: 5