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

• ChemBase编号: 508678
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCC(c3n(cnn3)C)CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C17H22N8O/c1-3-25-15-13(21-17(25)18)8-12(9-19-15)16(26)24-6-4-11(5-7-24)14-22-20-10-23(14)2/h8-11H,3-7H2,1-2H3,(H2,18,21)
• InChIKey: ZRBJKRQCNSHWCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-6-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3H-imidazo[4,5-b]pyridin-2-amine
• IUPAC传统名: 3-ethyl-6-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]imidazo[4,5-b]pyridin-2-amine
• 别名: 3-ethyl-6-{[4-(4-methyl-4H-1,2,4-triazol-3-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): -0.3551531
• LogD (pH = 7.4): -0.31985503
• Log P: -0.31938457
• 摩尔折射率: 99.7596 cm^3
• 极化性: 36.4669 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: -1.28
• LOG S: -2.14
• 极化表面积: 107.75 Å^2
• 可自由旋转的化学键: 3