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

• ChemBase编号: 326871
• 分子式: C20H20FN5O
• 平均质量: 365.4041032
• 单一同位素质量: 365.16518851
• SMILES: n1(c(nc2c1ncc(C(=O)N1CC=C(c3ccc(cc3)F)CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCC(=CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H20FN5O/c1-2-26-18-17(24-20(26)22)11-15(12-23-18)19(27)25-9-7-14(8-10-25)13-3-5-16(21)6-4-13/h3-7,11-12H,2,8-10H2,1H3,(H2,22,24)
• InChIKey: CAAZNLHLNLGTLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-6-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-3H-imidazo[4,5-b]pyridin-2-amine
• IUPAC传统名: 3-ethyl-6-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]imidazo[4,5-b]pyridin-2-amine
• 别名: 3-ethyl-6-{[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]carbonyl}-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): 2.4104474
• LogD (pH = 7.4): 2.4455783
• Log P: 2.4460466
• 摩尔折射率: 103.153 cm^3
• 极化性: 38.227177 Å^3
• 极化表面积: 77.04 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: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -4.2
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3