2-(4-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}morpholin-3-yl)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 598187
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1C(CC(=O)N2CCCC2)COCC1
• Canonical SMILES: O=C(N1CCCC1)CC1COCCN1C(=O)c1nc2n(c1F)c(C)ccc2
• InChI: InChI=1S/C19H23FN4O3/c1-13-5-4-6-15-21-17(18(20)24(13)15)19(26)23-9-10-27-12-14(23)11-16(25)22-7-2-3-8-22/h4-6,14H,2-3,7-12H2,1H3
• InChIKey: OXZRWQKBSFXSBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}morpholin-3-yl)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}morpholin-3-yl)-1-(pyrrolidin-1-yl)ethanone
• 别名: 3-fluoro-5-methyl-2-({3-[2-oxo-2-(1-pyrrolidinyl)ethyl]-4-morpholinyl}carbonyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2768089
• LogD (pH = 7.4): 0.27688822
• Log P: 0.27688923
• 摩尔折射率: 98.4421 cm^3
• 极化性: 36.52424 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: -0.08
• LOG S: -3.17
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3