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

• ChemBase编号: 540146
• 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)N(Cc1nc(on1)C1CCC1)CC)c2)N)CC
• Canonical SMILES: CCN(C(=O)c1cnc2c(c1)nc(n2CC)N)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C18H23N7O2/c1-3-24(10-14-22-16(27-23-14)11-6-5-7-11)17(26)12-8-13-15(20-9-12)25(4-2)18(19)21-13/h8-9,11H,3-7,10H2,1-2H3,(H2,19,21)
• InChIKey: UPWFCHJWTDIDBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8352953
• LogD (pH = 7.4): 1.8705537
• Log P: 1.8710237
• 摩尔折射率: 101.3839 cm^3
• 极化性: 37.501762 Å^3
• 极化表面积: 115.96 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: 6
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.08
• 极化表面积: 115.96 Å^2
• 可自由旋转的化学键: 6