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

• ChemBase编号: 608192
• 分子式: C15H19N7O2
• 平均质量: 329.35706
• 单一同位素质量: 329.16002288
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1n[nH]c(c1)COC)c2)N)CC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1cnc2c(c1)nc(n2CC)N
• InChI: InChI=1S/C15H19N7O2/c1-3-22-13-12(19-15(22)16)4-9(6-17-13)14(23)18-7-10-5-11(8-24-2)21-20-10/h4-6H,3,7-8H2,1-2H3,(H2,16,19)(H,18,23)(H,20,21)
• InChIKey: GYOCBHOSEYJQFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.777148
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.2103667
• LogD (pH = 7.4): -0.17516239
• Log P: -0.17467508
• 摩尔折射率: 89.7807 cm^3
• 极化性: 33.322918 Å^3
• 极化表面积: 123.74 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: 3
• Log P: -0.87
• LOG S: -2.62
• 极化表面积: 123.74 Å^2
• 可自由旋转的化学键: 6