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

• ChemBase编号: 594943
• 分子式: C15H19N7O3
• 平均质量: 345.35646
• 单一同位素质量: 345.1549375
• SMILES: n1(c(nc2c1ncc(C(=O)NCCc1nc(no1)COC)c2)N)CC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)c1cnc2c(c1)nc(n2CC)N
• InChI: InChI=1S/C15H19N7O3/c1-3-22-13-10(19-15(22)16)6-9(7-18-13)14(23)17-5-4-12-20-11(8-24-2)21-25-12/h6-7H,3-5,8H2,1-2H3,(H2,16,19)(H,17,23)
• InChIKey: ZLRHPGCARFZUMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.367487
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.075632416
• LogD (pH = 7.4): 0.110956036
• Log P: 0.11142693
• 摩尔折射率: 90.8912 cm^3
• 极化性: 33.534466 Å^3
• 极化表面积: 133.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.09
• LOG S: -2.87
• 极化表面积: 133.98 Å^2
• 可自由旋转的化学键: 7