3-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 550312
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12c(onc2C)ncnc1NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1C1CCN(C1)CCNc1ncnc2c1c(C)no2
• InChI: InChI=1S/C19H23N5O/c1-13-5-3-4-6-16(13)15-7-9-24(11-15)10-8-20-18-17-14(2)23-25-19(17)22-12-21-18/h3-6,12,15H,7-11H2,1-2H3,(H,20,21,22)
• InChIKey: VGDFRHCHWJWULS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: 3-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: 3-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.54
• 极化表面积: 67.08 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.961676
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7995656
• LogD (pH = 7.4): 0.7596343
• Log P: 2.4358668
• 摩尔折射率: 100.7113 cm^3
• 极化性: 37.414722 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5