N-methyl-7-oxo-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 425075
• 分子式: C14H16N6O2S
• 平均质量: 332.38084
• 单一同位素质量: 332.10554478
• SMILES: n12c(=O)c(C(=O)N(Cc3nc(sc3)C(C)C)C)c[nH]c1ncn2
• Canonical SMILES: CN(C(=O)c1c[nH]c2n(c1=O)ncn2)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C14H16N6O2S/c1-8(2)11-18-9(6-23-11)5-19(3)12(21)10-4-15-14-16-7-17-20(14)13(10)22/h4,6-8H,5H2,1-3H3,(H,15,16,17)
• InChIKey: HLGPPOTYHVNYCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-7-oxo-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.943679
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0723714
• LogD (pH = 7.4): 1.0717974
• Log P: 1.0729831
• 摩尔折射率: 86.8518 cm^3
• 极化性: 31.676218 Å^3
• 极化表面积: 93.01 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: 5
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.81
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 4