2-(phenylamino)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrimidine-5-carboxamide

• ChemBase编号: 722064
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: n12c(nnc1CCCC2)CNC(=O)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C18H19N7O/c26-17(19-12-16-24-23-15-8-4-5-9-25(15)16)13-10-20-18(21-11-13)22-14-6-2-1-3-7-14/h1-3,6-7,10-11H,4-5,8-9,12H2,(H,19,26)(H,20,21,22)
• InChIKey: KXOODNACYVREJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.725787
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.97940594
• LogD (pH = 7.4): 0.97978705
• Log P: 0.9797939
• 摩尔折射率: 99.0739 cm^3
• 极化性: 35.980766 Å^3
• 极化表面积: 97.62 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: 0.57
• LOG S: -2.23
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5