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

• ChemBase编号: 505673
• 分子式: C16H16N8O
• 平均质量: 336.35124
• 单一同位素质量: 336.14470717
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1c3n(nc1)cccn3)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1cnn2c1nccc2
• InChI: InChI=1S/C16H16N8O/c1-2-23-14-12(22-16(23)17)6-10(7-19-14)15(25)20-8-11-9-21-24-5-3-4-18-13(11)24/h3-7,9H,2,8H2,1H3,(H2,17,22)(H,20,25)
• InChIKey: VLHQQGWJJQWKRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.141222
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.28794459
• LogD (pH = 7.4): 0.3231486
• Log P: 0.323618
• 摩尔折射率: 102.8865 cm^3
• 极化性: 34.185368 Å^3
• 极化表面积: 116.02 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: 5
• 质子供体: 2
• Log P: -0.61
• LOG S: -3.23
• 极化表面积: 116.02 Å^2
• 可自由旋转的化学键: 4