N-[2-(4-ethylmorpholin-2-yl)ethyl]-3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 490054
• 分子式: C17H23FN4O2
• 平均质量: 334.3885232
• 单一同位素质量: 334.18050422
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)NCCC1OCCN(C1)CC
• Canonical SMILES: CCN1CCOC(C1)CCNC(=O)c1nc2n(c1F)c(C)ccc2
• InChI: InChI=1S/C17H23FN4O2/c1-3-21-9-10-24-13(11-21)7-8-19-17(23)15-16(18)22-12(2)5-4-6-14(22)20-15/h4-6,13H,3,7-11H2,1-2H3,(H,19,23)
• InChIKey: ALJFNKLIBNUIIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethylmorpholin-2-yl)ethyl]-3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(4-ethylmorpholin-2-yl)ethyl]-3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[2-(4-ethylmorpholin-2-yl)ethyl]-3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.591312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2310158
• LogD (pH = 7.4): 0.39218318
• Log P: 0.72742236
• 摩尔折射率: 91.2379 cm^3
• 极化性: 33.825054 Å^3
• 极化表面积: 58.87 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: 1.15
• LOG S: -2.62
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5