N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 648074
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: c1(cn2c(ncc2)cc1)C(=O)N[C@H](c1ncccc1C)C
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C16H16N4O/c1-11-4-3-7-18-15(11)12(2)19-16(21)13-5-6-14-17-8-9-20(14)10-13/h3-10,12H,1-2H3,(H,19,21)/t12-/m0/s1
• InChIKey: DKZLNTFGVFJASV-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.235693
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8257477
• LogD (pH = 7.4): 1.4789258
• Log P: 1.504324
• 摩尔折射率: 81.3801 cm^3
• 极化性: 30.260159 Å^3
• 极化表面积: 59.29 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: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -1.18
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 3