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

• ChemBase编号: 523057
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: n1(c(nc2c1ncc(C(=O)N1CC(C1)OCc1ccc(F)cc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CC(C1)OCc1ccc(cc1)F
• InChI: InChI=1S/C19H20FN5O2/c1-2-25-17-16(23-19(25)21)7-13(8-22-17)18(26)24-9-15(10-24)27-11-12-3-5-14(20)6-4-12/h3-8,15H,2,9-11H2,1H3,(H2,21,23)
• InChIKey: KHKQNEPSBKRPGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-6-{3-[(4-fluorophenyl)methoxy]azetidine-1-carbonyl}-3H-imidazo[4,5-b]pyridin-2-amine
• IUPAC传统名: 3-ethyl-6-{3-[(4-fluorophenyl)methoxy]azetidine-1-carbonyl}imidazo[4,5-b]pyridin-2-amine
• 别名: 3-ethyl-6-({3-[(4-fluorobenzyl)oxy]azetidin-1-yl}carbonyl)-3H-imidazo[4,5-b]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8159351
• LogD (pH = 7.4): 1.8510674
• Log P: 1.8515358
• 摩尔折射率: 99.0287 cm^3
• 极化性: 37.28043 Å^3
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.81
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 5