methyl[(5-methyl-1H-pyrazol-3-yl)methyl]({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)amine

• ChemBase编号: 670876
• 分子式: C15H19N5
• 平均质量: 269.34486
• 单一同位素质量: 269.16404563
• SMILES: n12c(nc(c1)CN(Cc1n[nH]c(c1)C)C)cccc2C
• Canonical SMILES: CN(Cc1nc2n(c1)c(C)ccc2)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C15H19N5/c1-11-7-13(18-17-11)8-19(3)9-14-10-20-12(2)5-4-6-15(20)16-14/h4-7,10H,8-9H2,1-3H3,(H,17,18)
• InChIKey: KUZOROONFOYRLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1H-pyrazol-3-yl)methyl]({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)amine
• IUPAC传统名: methyl[(5-methyl-1H-pyrazol-3-yl)methyl]({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)amine
• 别名: N-methyl-1-(5-methylimidazo[1,2-a]pyridin-2-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.48528
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48720455
• LogD (pH = 7.4): 1.261236
• Log P: 1.2916697
• 摩尔折射率: 82.0341 cm^3
• 极化性: 30.261055 Å^3
• 极化表面积: 49.22 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.74
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 4