2,6-dimethyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}quinoline-4-carboxamide

• ChemBase编号: 774069
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n12c(nnc1CCCC2)CNC(=O)c1c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C19H21N5O/c1-12-6-7-16-14(9-12)15(10-13(2)21-16)19(25)20-11-18-23-22-17-5-3-4-8-24(17)18/h6-7,9-10H,3-5,8,11H2,1-2H3,(H,20,25)
• InChIKey: XBYNZQTVXHJQRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}quinoline-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}quinoline-4-carboxamide
• 别名: 2,6-dimethyl-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.059895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5811677
• LogD (pH = 7.4): 1.5869644
• Log P: 1.5870388
• 摩尔折射率: 97.5314 cm^3
• 极化性: 37.151234 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.25
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3