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

• ChemBase编号: 466669
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c1(C(=O)NC(c2ccc(cc2)OC)c2ccncc2)cn2c(ncc2)cc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccncc1)NC(=O)c1ccc2n(c1)ccn2
• InChI: InChI=1S/C21H18N4O2/c1-27-18-5-2-15(3-6-18)20(16-8-10-22-11-9-16)24-21(26)17-4-7-19-23-12-13-25(19)14-17/h2-14,20H,1H3,(H,24,26)
• InChIKey: YAURQQXMZBAUTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.298004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2308778
• LogD (pH = 7.4): 1.9409853
• Log P: 1.9672354
• 摩尔折射率: 103.1132 cm^3
• 极化性: 38.759098 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -2.73
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5