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

• ChemBase编号: 413943
• 分子式: C24H32N6O
• 平均质量: 420.55048
• 单一同位素质量: 420.26375967
• SMILES: c1(c(n2c(n1)cccc2)CN1CCN(Cc2cnccc2)CC1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CCN(CC1)Cc1cccnc1)cccc2)C
• InChI: InChI=1S/C24H32N6O/c1-3-4-11-27(2)24(31)23-21(30-12-6-5-9-22(30)26-23)19-29-15-13-28(14-16-29)18-20-8-7-10-25-17-20/h5-10,12,17H,3-4,11,13-16,18-19H2,1-2H3
• InChIKey: DSWAYWPAXPVISE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-methyl-3-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-N-methyl-3-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-N-methyl-3-{[4-(3-pyridinylmethyl)-1-piperazinyl]methyl}imidazo[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): 0.10202628
• LogD (pH = 7.4): 1.6901131
• Log P: 1.9826094
• 摩尔折射率: 125.2358 cm^3
• 极化性: 47.39998 Å^3
• 极化表面积: 56.98 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: 2.13
• LOG S: -0.98
• 极化表面积: 56.98 Å^2
• 可自由旋转的化学键: 6