3-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 557952
• 分子式: C25H33N5O
• 平均质量: 419.56242
• 单一同位素质量: 419.2685107
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CC(CC1)N(C)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1CCN(C1)Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C)C
• InChI: InChI=1S/C25H33N5O/c1-19-9-8-14-30-22(18-29-16-13-21(17-29)27(2)3)23(26-24(19)30)25(31)28(4)15-12-20-10-6-5-7-11-20/h5-11,14,21H,12-13,15-18H2,1-4H3
• InChIKey: IWYNGTDZPPGJON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-{[3-(dimethylamino)-1-pyrrolidinyl]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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.608112
• LogD (pH = 7.4): 0.7350867
• Log P: 2.7981923
• 摩尔折射率: 127.8509 cm^3
• 极化性: 48.23363 Å^3
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -2.84
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 6