N,3-dimethyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 590686
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12c(N(Cc3c(CN4CCCC4)cccc3)C)ncnc1onc2C
• Canonical SMILES: CN(c1ncnc2c1c(C)no2)Cc1ccccc1CN1CCCC1
• InChI: InChI=1S/C19H23N5O/c1-14-17-18(20-13-21-19(17)25-22-14)23(2)11-15-7-3-4-8-16(15)12-24-9-5-6-10-24/h3-4,7-8,13H,5-6,9-12H2,1-2H3
• InChIKey: XOSOCGVAALPJQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5797995
• LogD (pH = 7.4): 0.92071867
• Log P: 2.7061596
• 摩尔折射率: 100.4745 cm^3
• 极化性: 37.562927 Å^3
• 极化表面积: 58.29 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: 5
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.58
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5