N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 437220
• 分子式: C18H21N9O
• 平均质量: 379.41904
• 单一同位素质量: 379.18690634
• SMILES: c12nc(nc(c1cnn2C)NC(c1n(cnn1)CCOC)C)c1cnccc1
• Canonical SMILES: COCCn1cnnc1C(Nc1nc(nc2c1cnn2C)c1cccnc1)C
• InChI: InChI=1S/C18H21N9O/c1-12(17-25-20-11-27(17)7-8-28-3)22-16-14-10-21-26(2)18(14)24-15(23-16)13-5-4-6-19-9-13/h4-6,9-12H,7-8H2,1-3H3,(H,22,23,24)
• InChIKey: ADDDCXITBQNFNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.1755295
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.3966748
• LogD (pH = 7.4): 0.40487587
• Log P: 0.40498164
• 摩尔折射率: 129.2122 cm^3
• 极化性: 39.830475 Å^3
• 极化表面积: 108.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.71
• 极化表面积: 108.46 Å^2
• 可自由旋转的化学键: 7