2-{4-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]morpholin-2-yl}ethan-1-amine

• ChemBase编号: 688244
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1(C(=O)N2CC(OCC2)CCN)cn2c(nc(c2)c2ccc(cc2)F)cc1
• Canonical SMILES: NCCC1OCCN(C1)C(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C20H21FN4O2/c21-16-4-1-14(2-5-16)18-13-25-11-15(3-6-19(25)23-18)20(26)24-9-10-27-17(12-24)7-8-22/h1-6,11,13,17H,7-10,12,22H2
• InChIKey: YWFOJAQTBZBVOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]morpholin-2-yl}ethan-1-amine
• IUPAC传统名: 2-{4-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]morpholin-2-yl}ethanamine
• 别名: 2-(4-{[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-6-yl]carbonyl}morpholin-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8623618
• LogD (pH = 7.4): -0.99829787
• Log P: 1.337562
• 摩尔折射率: 101.3487 cm^3
• 极化性: 39.258965 Å^3
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.19
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 4