3-({[(4-fluorophenyl)methyl](methyl)amino}methyl)-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 829556
• 分子式: C27H29FN4O
• 平均质量: 444.5437632
• 单一同位素质量: 444.23253979
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(Cc1ccc(F)cc1)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C27H29FN4O/c1-20-8-7-16-32-24(19-30(2)18-22-11-13-23(28)14-12-22)25(29-26(20)32)27(33)31(3)17-15-21-9-5-4-6-10-21/h4-14,16H,15,17-19H2,1-3H3
• InChIKey: CIWVFBDESRGCPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(4-fluorophenyl)methyl](methyl)amino}methyl)-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-({[(4-fluorophenyl)methyl](methyl)amino}methyl)-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-{[(4-fluorobenzyl)(methyl)amino]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[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): 2.8570397
• LogD (pH = 7.4): 4.424561
• Log P: 4.6985207
• 摩尔折射率: 132.0942 cm^3
• 极化性: 49.29919 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.36
• LOG S: -5.26
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 8