6-(aminomethyl)-N-{[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 352531
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(noc(c1)CNc1ncnc(c1)CN)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(c1)CNc1ncnc(c1)CN
• InChI: InChI=1S/C16H17N5O2/c1-22-15-5-3-2-4-13(15)14-7-12(23-21-14)9-18-16-6-11(8-17)19-10-20-16/h2-7,10H,8-9,17H2,1H3,(H,18,19,20)
• InChIKey: MBQITBYHSCGVTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-N-{[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-(aminomethyl)-N-{[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl}pyrimidin-4-amine
• 别名: 6-(aminomethyl)-N-{[3-(2-methoxyphenyl)isoxazol-5-yl]methyl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.061714
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4629484
• LogD (pH = 7.4): 0.1557365
• Log P: 1.2086354
• 摩尔折射率: 88.3403 cm^3
• 极化性: 33.9264 Å^3
• 极化表面积: 99.09 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: 6
• 质子供体: 2
• Log P: 0.08
• LOG S: -0.53
• 极化表面积: 99.09 Å^2
• 可自由旋转的化学键: 6