1-methyl-N-[2-(5-methylfuran-2-yl)ethyl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 641195
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c12nc(nc(c1cnn2C)NCCc1oc(cc1)C)c1ccncc1
• Canonical SMILES: Cc1ccc(o1)CCNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C18H18N6O/c1-12-3-4-14(25-12)7-10-20-17-15-11-21-24(2)18(15)23-16(22-17)13-5-8-19-9-6-13/h3-6,8-9,11H,7,10H2,1-2H3,(H,20,22,23)
• InChIKey: IDXACPMTLZOGRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(5-methylfuran-2-yl)ethyl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-[2-(5-methylfuran-2-yl)ethyl]-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-[2-(5-methyl-2-furyl)ethyl]-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.899149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1481204
• LogD (pH = 7.4): 2.1501985
• Log P: 2.1502252
• 摩尔折射率: 118.6861 cm^3
• 极化性: 36.297478 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: 1.64
• LOG S: -4.25
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5