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

• ChemBase编号: 395651
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: c12n(c(cc(n1)C(=O)NCCc1nc3c([nH]1)cccc3)C(C)C)ncn2
• Canonical SMILES: O=C(c1nc2ncnn2c(c1)C(C)C)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H19N7O/c1-11(2)15-9-14(24-18-20-10-21-25(15)18)17(26)19-8-7-16-22-12-5-3-4-6-13(12)23-16/h3-6,9-11H,7-8H2,1-2H3,(H,19,26)(H,22,23)
• InChIKey: NAJVTCPHESGPDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.802484
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8539795
• LogD (pH = 7.4): 2.0768404
• Log P: 2.0806863
• 摩尔折射率: 108.9028 cm^3
• 极化性: 37.396786 Å^3
• 极化表面积: 100.86 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: 5
• 质子供体: 2
• Log P: 1.3
• LOG S: -3.97
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 5