N-(2,3-dihydro-1H-inden-2-yl)-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 463783
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c12n(c(cc(n1)C(=O)NC1Cc3c(C1)cccc3)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H19N5O/c1-11(2)16-9-15(22-18-19-10-20-23(16)18)17(24)21-14-7-12-5-3-4-6-13(12)8-14/h3-6,9-11,14H,7-8H2,1-2H3,(H,21,24)
• InChIKey: IVBBYCWEILUVSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.28

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.017981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.872565
• LogD (pH = 7.4): 2.8725655
• Log P: 2.8725657
• 摩尔折射率: 103.7007 cm^3
• 极化性: 34.195747 Å^3
• 极化表面积: 72.18 Å^2