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

• ChemBase编号: 788112
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1nc(no1)C1CCCCC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C18H23N7O2/c1-2-25-16-13(22-18(25)19)8-12(9-20-16)17(26)21-10-14-23-15(24-27-14)11-6-4-3-5-7-11/h8-9,11H,2-7,10H2,1H3,(H2,19,22)(H,21,26)
• InChIKey: GPTWHJQHAQWVRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.891049
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0903475
• LogD (pH = 7.4): 2.1256602
• Log P: 2.126131
• 摩尔折射率: 100.9406 cm^3
• 极化性: 37.50156 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: 0.96
• LOG S: -3.9
• 极化表面积: 124.75 Å^2
• 可自由旋转的化学键: 5