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

• ChemBase编号: 548542
• 分子式: C17H14N6O2S
• 平均质量: 366.39706
• 单一同位素质量: 366.08989472
• SMILES: n12c(=O)c(C(=O)N(Cc3nc(sc3)c3ccccc3)C)c[nH]c1ncn2
• Canonical SMILES: CN(C(=O)c1c[nH]c2n(c1=O)ncn2)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C17H14N6O2S/c1-22(8-12-9-26-14(21-12)11-5-3-2-4-6-11)15(24)13-7-18-17-19-10-20-23(17)16(13)25/h2-7,9-10H,8H2,1H3,(H,18,19,20)
• InChIKey: CWRBMZAIHYIHKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-7-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-methyl-7-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-methyl-7-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-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): 1.7310412
• LogD (pH = 7.4): 1.7299868
• Log P: 1.7311666
• 摩尔折射率: 108.3113 cm^3
• 极化性: 36.42707 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: 1.11
• LOG S: -2.82
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 4