2-amino-3-ethyl-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 398401
• 分子式: C13H16N8O
• 平均质量: 300.31914
• 单一同位素质量: 300.14470717
• SMILES: n1(c(nc2c1ncc(C(=O)NCCn1cnnc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCn1cnnc1
• InChI: InChI=1S/C13H16N8O/c1-2-21-11-10(19-13(21)14)5-9(6-16-11)12(22)15-3-4-20-7-17-18-8-20/h5-8H,2-4H2,1H3,(H2,14,19)(H,15,22)
• InChIKey: JLXGVSJNTGVXPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-[2-(1,2,4-triazol-4-yl)ethyl]imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.352013
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1700393
• LogD (pH = 7.4): -1.1345793
• Log P: -1.1341066
• 摩尔折射率: 82.715 cm^3
• 极化性: 29.931484 Å^3
• 极化表面积: 116.54 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: -1.57
• LOG S: -2.31
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 5