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

• ChemBase编号: 782276
• 分子式: C14H17F2N5O
• 平均质量: 309.3144864
• 单一同位素质量: 309.14011663
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCC(CC1)(F)F)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C14H17F2N5O/c1-2-21-11-10(19-13(21)17)7-9(8-18-11)12(22)20-5-3-14(15,16)4-6-20/h7-8H,2-6H2,1H3,(H2,17,19)
• InChIKey: FIMQEYKUNKIHEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4,4-difluoropiperidine-1-carbonyl)-3-ethyl-3H-imidazo[4,5-b]pyridin-2-amine
• IUPAC传统名: 6-(4,4-difluoropiperidine-1-carbonyl)-3-ethylimidazo[4,5-b]pyridin-2-amine
• 别名: 6-[(4,4-difluoropiperidin-1-yl)carbonyl]-3-ethyl-3H-imidazo[4,5-b]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1772121
• LogD (pH = 7.4): 1.2123498
• Log P: 1.2128181
• 摩尔折射率: 77.0576 cm^3
• 极化性: 28.688274 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.1
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 2