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

• ChemBase编号: 316015
• 分子式: C16H20N8O
• 平均质量: 340.383
• 单一同位素质量: 340.1760073
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCC(n3cnnc3)CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C16H20N8O/c1-2-24-14-13(21-16(24)17)7-11(8-18-14)15(25)22-5-3-12(4-6-22)23-9-19-20-10-23/h7-10,12H,2-6H2,1H3,(H2,17,21)
• InChIKey: PRSDSUWIKKUHOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-6-[4-(4H-1,2,4-triazol-4-yl)piperidine-1-carbonyl]-3H-imidazo[4,5-b]pyridin-2-amine
• IUPAC传统名: 3-ethyl-6-[4-(1,2,4-triazol-4-yl)piperidine-1-carbonyl]imidazo[4,5-b]pyridin-2-amine
• 别名: 3-ethyl-6-{[4-(4H-1,2,4-triazol-4-yl)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): -0.93813705
• LogD (pH = 7.4): -0.9027407
• Log P: -0.902269
• 摩尔折射率: 95.0437 cm^3
• 极化性: 34.71146 Å^3
• 极化表面积: 107.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.54
• LOG S: -2.88
• 极化表面积: 107.75 Å^2
• 可自由旋转的化学键: 3