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

• ChemBase编号: 455723
• 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(CCn1cncc1)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C)CCn1cncc1
• InChI: InChI=1S/C25H30N6O/c1-20-8-7-13-31-22(18-28(2)16-17-30-15-12-26-19-30)23(27-24(20)31)25(32)29(3)14-11-21-9-5-4-6-10-21/h4-10,12-13,15,19H,11,14,16-18H2,1-3H3
• InChIKey: XKMCFLFEQFJEFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(1H-imidazol-1-yl)ethyl](methyl)amino}methyl)-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-({[2-(imidazol-1-yl)ethyl](methyl)amino}methyl)-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-{[[2-(1H-imidazol-1-yl)ethyl](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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.49376684
• LogD (pH = 7.4): 2.2944746
• Log P: 2.7382727
• 摩尔折射率: 129.2057 cm^3
• 极化性: 48.22946 Å^3
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.44
• LOG S: -4.03
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 9