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

• ChemBase编号: 619708
• 分子式: C16H22N8O
• 平均质量: 342.39888
• 单一同位素质量: 342.19165736
• SMILES: n1(c(nc2c1ncc(C(=O)NCCCn1nc(nc1C)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C16H22N8O/c1-4-23-14-13(21-16(23)17)8-12(9-19-14)15(25)18-6-5-7-24-11(3)20-10(2)22-24/h8-9H,4-7H2,1-3H3,(H2,17,21)(H,18,25)
• InChIKey: ADIFUTTYIFDZIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.373107
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.17654875
• LogD (pH = 7.4): 0.21281259
• Log P: 0.21329549
• 摩尔折射率: 106.6553 cm^3
• 极化性: 35.267372 Å^3
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.84
• LOG S: -2.66
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 6