2-ethyl-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 686801
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c12nc(oc1ncnc2N(Cc1cc(n2nccc2)ccc1)C)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C18H18N6O/c1-3-15-22-16-17(19-12-20-18(16)25-15)23(2)11-13-6-4-7-14(10-13)24-9-5-8-21-24/h4-10,12H,3,11H2,1-2H3
• InChIKey: OKCYENDRTBIWLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: 2-ethyl-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: 2-ethyl-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl][1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.099952
• LogD (pH = 7.4): 3.1002073
• Log P: 3.1002107
• 摩尔折射率: 96.124 cm^3
• 极化性: 36.475754 Å^3
• 极化表面积: 72.87 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: 2.49
• LOG S: -3.77
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5