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

• ChemBase编号: 644675
• 分子式: C25H33N5O2
• 平均质量: 435.56182
• 单一同位素质量: 435.26342532
• SMILES: c1(c(n2c(n1)cccc2)CN1CCN(c2c(OC)cccc2)CC1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CCN(CC1)c1ccccc1OC)cccc2)C
• InChI: InChI=1S/C25H33N5O2/c1-4-5-13-27(2)25(31)24-21(30-14-9-8-12-23(30)26-24)19-28-15-17-29(18-16-28)20-10-6-7-11-22(20)32-3/h6-12,14H,4-5,13,15-19H2,1-3H3
• InChIKey: KWKYBHUBQNWOIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-3-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-3-{[4-(2-methoxyphenyl)-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): 1.9513792
• LogD (pH = 7.4): 3.1241887
• Log P: 3.2092576
• 摩尔折射率: 129.7418 cm^3
• 极化性: 48.590343 Å^3
• 极化表面积: 53.32 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: 5
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.42
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 5