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

• ChemBase编号: 376798
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NC(c1nccc(c1)C)CC
• Canonical SMILES: CCC(c1nccc(c1)C)NC(=O)c1nc2n(c1)cc(cc2)C
• InChI: InChI=1S/C18H20N4O/c1-4-14(15-9-12(2)7-8-19-15)21-18(23)16-11-22-10-13(3)5-6-17(22)20-16/h5-11,14H,4H2,1-3H3,(H,21,23)
• InChIKey: VGKCDNZXKBUCNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.614138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8399608
• LogD (pH = 7.4): 2.9249344
• Log P: 2.9261181
• 摩尔折射率: 90.5733 cm^3
• 极化性: 33.868687 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: 2.8
• LOG S: -2.54
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4