N-{1-[4-(dimethylamino)phenyl]-3-hydroxypropan-2-yl}-6-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 634864
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NC(Cc1ccc(N(C)C)cc1)CO
• Canonical SMILES: OCC(NC(=O)c1cn2c(n1)ccc(c2)C)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C20H24N4O2/c1-14-4-9-19-22-18(12-24(19)11-14)20(26)21-16(13-25)10-15-5-7-17(8-6-15)23(2)3/h4-9,11-12,16,25H,10,13H2,1-3H3,(H,21,26)
• InChIKey: IQLNPZQSLYRFBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(dimethylamino)phenyl]-3-hydroxypropan-2-yl}-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-{1-[4-(dimethylamino)phenyl]-3-hydroxypropan-2-yl}-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-{1-[4-(dimethylamino)benzyl]-2-hydroxyethyl}-6-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.578015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1140966
• LogD (pH = 7.4): 2.2224386
• Log P: 2.2239807
• 摩尔折射率: 104.3394 cm^3
• 极化性: 38.449505 Å^3
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.87
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 6