[(3-chloropyridin-4-yl)methyl]({imidazo[1,2-a]pyridin-3-ylmethyl})methylamine

• ChemBase编号: 367688
• 分子式: C15H15ClN4
• 平均质量: 286.7594
• 单一同位素质量: 286.09852418
• SMILES: n12c(cnc1cccc2)CN(Cc1c(Cl)cncc1)C
• Canonical SMILES: CN(Cc1cnc2n1cccc2)Cc1ccncc1Cl
• InChI: InChI=1S/C15H15ClN4/c1-19(10-12-5-6-17-9-14(12)16)11-13-8-18-15-4-2-3-7-20(13)15/h2-9H,10-11H2,1H3
• InChIKey: SISRRJOMRNRLNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloropyridin-4-yl)methyl]({imidazo[1,2-a]pyridin-3-ylmethyl})methylamine
• IUPAC传统名: [(3-chloropyridin-4-yl)methyl]({imidazo[1,2-a]pyridin-3-ylmethyl})methylamine
• 别名: 1-(3-chloropyridin-4-yl)-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.54439586
• LogD (pH = 7.4): 1.6640167
• Log P: 1.7317927
• 摩尔折射率: 81.6171 cm^3
• 极化性: 30.907433 Å^3
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.27
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 4