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

• ChemBase编号: 585850
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: c1(nc2n(c1)cccc2)C(=O)NC(c1ncccc1C)C1CC1
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)NC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C18H18N4O/c1-12-5-4-9-19-16(12)17(13-7-8-13)21-18(23)14-11-22-10-3-2-6-15(22)20-14/h2-6,9-11,13,17H,7-8H2,1H3,(H,21,23)
• InChIKey: UKDUZOWUELMMTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.62432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2630136
• LogD (pH = 7.4): 2.3132677
• Log P: 2.3139436
• 摩尔折射率: 88.2015 cm^3
• 极化性: 33.221134 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: 2.17
• LOG S: -1.99
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4