N-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-1-ethylpyrrolidin-3-amine

• ChemBase编号: 624583
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: c12c(nc(nc1NC1CN(CC1)CC)C)oc(n2)C
• Canonical SMILES: CCN1CCC(C1)Nc1nc(C)nc2c1nc(o2)C
• InChI: InChI=1S/C13H19N5O/c1-4-18-6-5-10(7-18)17-12-11-13(15-8(2)14-12)19-9(3)16-11/h10H,4-7H2,1-3H3,(H,14,15,17)
• InChIKey: JGHNMVDCYWDQCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-1-ethylpyrrolidin-3-amine
• IUPAC传统名: N-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-1-ethylpyrrolidin-3-amine
• 别名: N-(1-ethylpyrrolidin-3-yl)-2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 15.437802
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9528581
• LogD (pH = 7.4): -0.20032594
• Log P: 1.0930573
• 摩尔折射率: 74.2467 cm^3
• 极化性: 27.902683 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -1.65
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 3