2-amino-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 585446
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1n[nH]c3c1CCC3)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H19N7O/c1-2-23-14-12(20-16(23)17)6-9(7-18-14)15(24)19-8-13-10-4-3-5-11(10)21-22-13/h6-7H,2-5,8H2,1H3,(H2,17,20)(H,19,24)(H,21,22)
• InChIKey: SLESIXUOJHLELX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-ethylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.147827
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.76556057
• LogD (pH = 7.4): 0.8008557
• Log P: 0.8013263
• 摩尔折射率: 91.2488 cm^3
• 极化性: 33.568363 Å^3
• 极化表面积: 114.51 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: 3
• Log P: 0.51
• LOG S: -2.72
• 极化表面积: 114.51 Å^2
• 可自由旋转的化学键: 4