N-cyclohexyl-3-fluoro-7-methyl-N-(pyridin-2-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 623142
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: c1(nc2n(c1F)ccc(c2)C)C(=O)N(Cc1ncccc1)C1CCCCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2F)C(=O)N(C1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C21H23FN4O/c1-15-10-12-25-18(13-15)24-19(20(25)22)21(27)26(17-8-3-2-4-9-17)14-16-7-5-6-11-23-16/h5-7,10-13,17H,2-4,8-9,14H2,1H3
• InChIKey: KWKRXQIIRKNMEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-fluoro-7-methyl-N-(pyridin-2-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-cyclohexyl-3-fluoro-7-methyl-N-(pyridin-2-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-cyclohexyl-3-fluoro-7-methyl-N-(pyridin-2-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3580854
• LogD (pH = 7.4): 3.3755946
• Log P: 3.3758228
• 摩尔折射率: 102.596 cm^3
• 极化性: 38.41342 Å^3
• 极化表面积: 50.5 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: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.84
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4