N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 722828
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: n1c(nn2c1nccc2)C(=O)NCc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C17H17N5O2/c1-17(2)9-12-8-11(4-5-13(12)24-17)10-19-15(23)14-20-16-18-6-3-7-22(16)21-14/h3-8H,9-10H2,1-2H3,(H,19,23)
• InChIKey: XTWCTMCMNPYUEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.799065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2287579
• LogD (pH = 7.4): 2.2287562
• Log P: 2.2287579
• 摩尔折射率: 100.6833 cm^3
• 极化性: 33.06031 Å^3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.04
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 3