methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl){[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 843074
• 分子式: C21H28N4S
• 平均质量: 368.53882
• 单一同位素质量: 368.20346792
• SMILES: c1(n2c(nc1C)cccc2)CN(Cc1scc(c1)CN1CCCCC1)C
• Canonical SMILES: CN(Cc1c(C)nc2n1cccc2)Cc1scc(c1)CN1CCCCC1
• InChI: InChI=1S/C21H28N4S/c1-17-20(25-11-7-4-8-21(25)22-17)15-23(2)14-19-12-18(16-26-19)13-24-9-5-3-6-10-24/h4,7-8,11-12,16H,3,5-6,9-10,13-15H2,1-2H3
• InChIKey: WOSBARSIFCQHOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl){[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl){[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: N-methyl-1-(2-methylimidazo[1,2-a]pyridin-3-yl)-N-{[4-(piperidin-1-ylmethyl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9363122
• LogD (pH = 7.4): 1.5284876
• Log P: 3.1814349
• 摩尔折射率: 111.1353 cm^3
• 极化性: 42.195084 Å^3
• 极化表面积: 23.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.0
• 极化表面积: 23.78 Å^2
• 可自由旋转的化学键: 6