N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 836584
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)NC(c1ncccc1C)C1CC1
• Canonical SMILES: O=C(c1nc2n(c1F)c(C)ccc2)NC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C19H19FN4O/c1-11-5-4-10-21-15(11)16(13-8-9-13)23-19(25)17-18(20)24-12(2)6-3-7-14(24)22-17/h3-7,10,13,16H,8-9H2,1-2H3,(H,23,25)
• InChIKey: HZWSVYFQACBHCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.582705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4985151
• LogD (pH = 7.4): 2.5443265
• Log P: 2.544971
• 摩尔折射率: 93.5221 cm^3
• 极化性: 34.666763 Å^3
• 极化表面积: 59.29 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: 1
• Log P: 2.51
• LOG S: -2.51
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4