6-(methoxymethyl)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)pyrimidin-4-amine

• ChemBase编号: 432584
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: c12n(c(cn1)CNc1ncnc(c1)COC)cccc2C
• Canonical SMILES: COCc1ncnc(c1)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C15H17N5O/c1-11-4-3-5-20-13(8-17-15(11)20)7-16-14-6-12(9-21-2)18-10-19-14/h3-6,8,10H,7,9H2,1-2H3,(H,16,18,19)
• InChIKey: YHCFQGZMDKSIAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)pyrimidin-4-amine
• IUPAC传统名: 6-(methoxymethyl)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)pyrimidin-4-amine
• 别名: 6-(methoxymethyl)-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.554523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2407543
• LogD (pH = 7.4): 0.97410524
• Log P: 1.018419
• 摩尔折射率: 83.6842 cm^3
• 极化性: 30.202457 Å^3
• 极化表面积: 64.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.19
• 极化表面积: 64.34 Å^2
• 可自由旋转的化学键: 5