N-({3-[(dimethylamino)methyl]phenyl}methyl)-N,7-dimethylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 326121
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)N(Cc1cc(CN(C)C)ccc1)C
• Canonical SMILES: CN(Cc1cccc(c1)CN(C(=O)c1cn2c(n1)cc(cc2)C)C)C
• InChI: InChI=1S/C20H24N4O/c1-15-8-9-24-14-18(21-19(24)10-15)20(25)23(4)13-17-7-5-6-16(11-17)12-22(2)3/h5-11,14H,12-13H2,1-4H3
• InChIKey: SVQRZGSJVHFKBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(dimethylamino)methyl]phenyl}methyl)-N,7-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-({3-[(dimethylamino)methyl]phenyl}methyl)-N,7-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-{3-[(dimethylamino)methyl]benzyl}-N,7-dimethylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5324296
• LogD (pH = 7.4): 1.1074936
• Log P: 2.6226835
• 摩尔折射率: 102.6327 cm^3
• 极化性: 38.21819 Å^3
• 极化表面积: 40.85 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: 0
• Log P: 2.54
• LOG S: -2.85
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4