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

• ChemBase编号: 319596
• 分子式: C25H30N6O
• 平均质量: 430.5453
• 单一同位素质量: 430.24810961
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(Cc1n(ccn1)C)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C)Cc1nccn1C
• InChI: InChI=1S/C25H30N6O/c1-19-9-8-14-31-21(17-28(2)18-22-26-13-16-29(22)3)23(27-24(19)31)25(32)30(4)15-12-20-10-6-5-7-11-20/h5-11,13-14,16H,12,15,17-18H2,1-4H3
• InChIKey: WCBPBKLJLLXQHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-3-({methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N,8-dimethyl-3-({methyl[(1-methylimidazol-2-yl)methyl]amino}methyl)-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N,8-dimethyl-3-({methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-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): 1.9959637
• LogD (pH = 7.4): 2.7066677
• Log P: 2.7341914
• 摩尔折射率: 129.0563 cm^3
• 极化性: 48.22719 Å^3
• 极化表面积: 58.67 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: 6
• 质子供体: 0
• Log P: 2.06
• LOG S: -4.14
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 8