6-methyl-N-[(2-methylpyridin-4-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 611472
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCc1cc(ncc1)C
• Canonical SMILES: Cc1nccc(c1)CNC(=O)c1nc2n(c1)cc(cc2)C
• InChI: InChI=1S/C16H16N4O/c1-11-3-4-15-19-14(10-20(15)9-11)16(21)18-8-13-5-6-17-12(2)7-13/h3-7,9-10H,8H2,1-2H3,(H,18,21)
• InChIKey: ZXDDXTCTHPYRIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[(2-methylpyridin-4-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-[(2-methylpyridin-4-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-methyl-N-[(2-methyl-4-pyridinyl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.617094
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9609417
• LogD (pH = 7.4): 1.3624893
• Log P: 1.3713083
• 摩尔折射率: 81.6279 cm^3
• 极化性: 30.18775 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: 1.92
• LOG S: -1.58
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 3