3-ethyl-6-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}-3H-imidazo[4,5-b]pyridin-2-amine

• ChemBase编号: 569653
• 分子式: C17H22N8O2
• 平均质量: 370.40898
• 单一同位素质量: 370.18657198
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCN(Cc3nc(on3)C)CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C17H22N8O2/c1-3-25-15-13(21-17(25)18)8-12(9-19-15)16(26)24-6-4-23(5-7-24)10-14-20-11(2)27-22-14/h8-9H,3-7,10H2,1-2H3,(H2,18,21)
• InChIKey: ZIVDFZWMMCQJIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-6-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}-3H-imidazo[4,5-b]pyridin-2-amine
• IUPAC传统名: 3-ethyl-6-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}imidazo[4,5-b]pyridin-2-amine
• 别名: 3-ethyl-6-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}carbonyl)-3H-imidazo[4,5-b]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.16168985
• LogD (pH = 7.4): 0.21247354
• Log P: 0.21314506
• 摩尔折射率: 100.6852 cm^3
• 极化性: 37.200314 Å^3
• 极化表面积: 119.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.0
• LOG S: -2.22
• 极化表面积: 119.2 Å^2
• 可自由旋转的化学键: 4