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

• ChemBase编号: 481327
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: n1(c(nc2c1ncc(C(=O)N(CCn1nccc1)CC)c2)N)CC
• Canonical SMILES: CCN(C(=O)c1cnc2c(c1)nc(n2CC)N)CCn1cccn1
• InChI: InChI=1S/C16H21N7O/c1-3-21(8-9-22-7-5-6-19-22)15(24)12-10-13-14(18-11-12)23(4-2)16(17)20-13/h5-7,10-11H,3-4,8-9H2,1-2H3,(H2,17,20)
• InChIKey: SKBALAQFQNERGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6937455
• LogD (pH = 7.4): 0.72901297
• Log P: 0.729483
• 摩尔折射率: 103.196 cm^3
• 极化性: 34.445183 Å^3
• 极化表面积: 94.86 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: 4
• 质子供体: 1
• Log P: -0.16
• LOG S: -1.91
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 6