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

• ChemBase编号: 719625
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: n1(ncc(c1)CCNc1c2c(onc2C)ncn1)c1ccccc1
• Canonical SMILES: Cc1noc2c1c(NCCc1cnn(c1)c1ccccc1)ncn2
• InChI: InChI=1S/C17H16N6O/c1-12-15-16(19-11-20-17(15)24-22-12)18-8-7-13-9-21-23(10-13)14-5-3-2-4-6-14/h2-6,9-11H,7-8H2,1H3,(H,18,19,20)
• InChIKey: GZMMFJQYWLPBCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.490393
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0932512
• LogD (pH = 7.4): 2.098117
• Log P: 2.0981793
• 摩尔折射率: 93.2727 cm^3
• 极化性: 34.562344 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: 2.4
• LOG S: -4.0
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5