N-butyl-3-({4-[(dimethylcarbamoyl)methyl]piperazin-1-yl}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 698121
• 分子式: C22H34N6O2
• 平均质量: 414.54436
• 单一同位素质量: 414.27432436
• SMILES: c1(c(n2c(n1)cccc2)CN1CCN(CC(=O)N(C)C)CC1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CCN(CC1)CC(=O)N(C)C)cccc2)C
• InChI: InChI=1S/C22H34N6O2/c1-5-6-10-25(4)22(30)21-18(28-11-8-7-9-19(28)23-21)16-26-12-14-27(15-13-26)17-20(29)24(2)3/h7-9,11H,5-6,10,12-17H2,1-4H3
• InChIKey: BOQMIVGHHYTLCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-({4-[(dimethylcarbamoyl)methyl]piperazin-1-yl}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-3-({4-[(dimethylcarbamoyl)methyl]piperazin-1-yl}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-3-({4-[2-(dimethylamino)-2-oxoethyl]-1-piperazinyl}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.78220916
• LogD (pH = 7.4): 0.48414877
• Log P: 0.5942015
• 摩尔折射率: 120.4803 cm^3
• 极化性: 45.442314 Å^3
• 极化表面积: 64.4 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: 1.54
• LOG S: 0.24
• 极化表面积: 64.4 Å^2
• 可自由旋转的化学键: 6