2-amino-3-ethyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 641574
• 分子式: C17H17N7O
• 平均质量: 335.36318
• 单一同位素质量: 335.1494582
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1c3n(nc1)cccc3)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1cnn2c1cccc2
• InChI: InChI=1S/C17H17N7O/c1-2-23-15-13(22-17(23)18)7-11(8-19-15)16(25)20-9-12-10-21-24-6-4-3-5-14(12)24/h3-8,10H,2,9H2,1H3,(H2,18,22)(H,20,25)
• InChIKey: YYZZBJUORLNBME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.208839
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1381165
• LogD (pH = 7.4): 1.1733584
• Log P: 1.1738284
• 摩尔折射率: 105.0908 cm^3
• 极化性: 35.716206 Å^3
• 极化表面积: 103.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.75
• LOG S: -4.1
• 极化表面积: 103.13 Å^2
• 可自由旋转的化学键: 4