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

• ChemBase编号: 473662
• 分子式: C18H17N7O2
• 平均质量: 363.37328
• 单一同位素质量: 363.14437282
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1cc(no1)c1cnccc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C18H17N7O2/c1-2-25-16-15(23-18(25)19)6-12(9-21-16)17(26)22-10-13-7-14(24-27-13)11-4-3-5-20-8-11/h3-9H,2,10H2,1H3,(H2,19,23)(H,22,26)
• InChIKey: KETCWLBPHNBIED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.017482
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.69217354
• LogD (pH = 7.4): 0.7431656
• Log P: 0.74384093
• 摩尔折射率: 99.0977 cm^3
• 极化性: 38.142155 Å^3
• 极化表面积: 124.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.37
• 极化表面积: 124.75 Å^2
• 可自由旋转的化学键: 5