N-(propan-2-yl)-4-[(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)amino]pyridine-2-carboxamide

• ChemBase编号: 635383
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n12c(nnc1CCCNc1cc(C(=O)NC(C)C)ncc1)cccc2
• Canonical SMILES: CC(NC(=O)c1nccc(c1)NCCCc1nnc2n1cccc2)C
• InChI: InChI=1S/C18H22N6O/c1-13(2)21-18(25)15-12-14(8-10-20-15)19-9-5-7-17-23-22-16-6-3-4-11-24(16)17/h3-4,6,8,10-13H,5,7,9H2,1-2H3,(H,19,20)(H,21,25)
• InChIKey: MBGUFTIHXMWRDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-4-[(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)amino]pyridine-2-carboxamide
• IUPAC传统名: N-isopropyl-4-[(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)amino]pyridine-2-carboxamide
• 别名: N-isopropyl-4-[(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)amino]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.713483
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.528275
• LogD (pH = 7.4): 0.60991323
• Log P: 0.61106664
• 摩尔折射率: 100.354 cm^3
• 极化性: 36.0532 Å^3
• 极化表面积: 84.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.73
• 极化表面积: 84.21 Å^2
• 可自由旋转的化学键: 7