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

• ChemBase编号: 564438
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c(nc2c1ncc(C(=O)N1CC(C1)Oc1c(CC)cccc1)c2)N)CC
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1cnc2c(c1)nc(n2CC)N
• InChI: InChI=1S/C20H23N5O2/c1-3-13-7-5-6-8-17(13)27-15-11-24(12-15)19(26)14-9-16-18(22-10-14)25(4-2)20(21)23-16/h5-10,15H,3-4,11-12H2,1-2H3,(H2,21,23)
• InChIKey: IWFDBOVYJWOJIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-6-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-3H-imidazo[4,5-b]pyridin-2-amine
• IUPAC传统名: 3-ethyl-6-[3-(2-ethylphenoxy)azetidine-1-carbonyl]imidazo[4,5-b]pyridin-2-amine
• 别名: 3-ethyl-6-{[3-(2-ethylphenoxy)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): 2.5977752
• LogD (pH = 7.4): 2.6329076
• Log P: 2.633376
• 摩尔折射率: 103.3506 cm^3
• 极化性: 39.337597 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: 1.33
• LOG S: -3.75
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 5