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

• ChemBase编号: 539388
• 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)N1CCC(Cc3nc(on3)C)CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCC(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C18H23N7O2/c1-3-25-16-14(22-18(25)19)9-13(10-20-16)17(26)24-6-4-12(5-7-24)8-15-21-11(2)27-23-15/h9-10,12H,3-8H2,1-2H3,(H2,19,22)
• InChIKey: FTMPHHOZWRBALO-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]piperidine-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]piperidine-1-carbonyl}imidazo[4,5-b]pyridin-2-amine
• 别名: 3-ethyl-6-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}carbonyl)-3H-imidazo[4,5-b]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0753943
• LogD (pH = 7.4): 1.1106635
• Log P: 1.1111336
• 摩尔折射率: 101.5075 cm^3
• 极化性: 37.427788 Å^3
• 极化表面积: 115.96 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: 6
• 质子供体: 1
• Log P: -0.63
• LOG S: -3.08
• 极化表面积: 115.96 Å^2
• 可自由旋转的化学键: 4