N-butyl-N-methyl-3-({methyl[2-(4-methylphenoxy)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 616751
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(c(n2c(n1)cccc2)CN(CCOc1ccc(cc1)C)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN(CCOc1ccc(cc1)C)C)cccc2)C
• InChI: InChI=1S/C24H32N4O2/c1-5-6-14-27(4)24(29)23-21(28-15-8-7-9-22(28)25-23)18-26(3)16-17-30-20-12-10-19(2)11-13-20/h7-13,15H,5-6,14,16-18H2,1-4H3
• InChIKey: XYCSDZVENYQSGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-methyl-3-({methyl[2-(4-methylphenoxy)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-N-methyl-3-({methyl[2-(4-methylphenoxy)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-N-methyl-3-({methyl[2-(4-methylphenoxy)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0
• Log P: 3.98
• LOG S: -3.5

JChem

• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6947011
• LogD (pH = 7.4): 3.3709245
• Log P: 3.78616
• 摩尔折射率: 122.3234 cm^3
• 极化性: 46.26246 Å^3
• 极化表面积: 50.08 Å^2