3,6-dimethyl-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 555560
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c12c(c(nc(n1)C)NCc1c(Cn3nccc3)cccc1)c(no2)C
• Canonical SMILES: Cc1nc(NCc2ccccc2Cn2cccn2)c2c(n1)onc2C
• InChI: InChI=1S/C18H18N6O/c1-12-16-17(21-13(2)22-18(16)25-23-12)19-10-14-6-3-4-7-15(14)11-24-9-5-8-20-24/h3-9H,10-11H2,1-2H3,(H,19,21,22)
• InChIKey: YOAPVHUYSUPEAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: 3,6-dimethyl-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: 3,6-dimethyl-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.411566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6449692
• LogD (pH = 7.4): 2.6452484
• Log P: 2.645252
• 摩尔折射率: 108.2964 cm^3
• 极化性: 35.646477 Å^3
• 极化表面积: 81.66 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: 1
• Log P: 1.67
• LOG S: -4.31
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5