N-methyl-N-(quinolin-8-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 516531
• 分子式: C17H14N6O
• 平均质量: 318.33266
• 单一同位素质量: 318.1229091
• SMILES: c1(nc2n(n1)cccn2)C(=O)N(Cc1c2ncccc2ccc1)C
• Canonical SMILES: CN(C(=O)c1nn2c(n1)nccc2)Cc1cccc2c1nccc2
• InChI: InChI=1S/C17H14N6O/c1-22(11-13-6-2-5-12-7-3-8-18-14(12)13)16(24)15-20-17-19-9-4-10-23(17)21-15/h2-10H,11H2,1H3
• InChIKey: JUAXXRMHEFNMCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(quinolin-8-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-methyl-N-(quinolin-8-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-methyl-N-(8-quinolinylmethyl)[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Log P: 2.2173223
• 摩尔折射率: 100.6715 cm^3
• 极化性: 34.248756 Å^3
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.200416
• LogD (pH = 7.4): 2.217105

Provided by Chembridge

• Log P: 0.72
• LOG S: -2.77
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0