2-ethyl-6-(1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 567384
• 分子式: C20H22FN5O2
• 平均质量: 383.4193832
• 单一同位素质量: 383.17575319
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1CCC(c2nc([nH]c(=O)c2)CC)CC1
• Canonical SMILES: CCc1nc(cc(=O)[nH]1)C1CCN(CC1)C(=O)c1nc2n(c1F)c(C)ccc2
• InChI: InChI=1S/C20H22FN5O2/c1-3-15-22-14(11-17(27)23-15)13-7-9-25(10-8-13)20(28)18-19(21)26-12(2)5-4-6-16(26)24-18/h4-6,11,13H,3,7-10H2,1-2H3,(H,22,23,27)
• InChIKey: IIVMFINIWIBQSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-(1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-ethyl-6-(1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-3H-pyrimidin-4-one
• 别名: 2-ethyl-6-{1-[(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]piperidin-4-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.257368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0082208
• LogD (pH = 7.4): 1.00307
• Log P: 1.0083736
• 摩尔折射率: 105.0849 cm^3
• 极化性: 38.117416 Å^3
• 极化表面积: 79.07 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: 1
• Log P: 0.87
• LOG S: -2.74
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3