1-({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-3-(3-methoxyphenoxy)propan-2-ol

• ChemBase编号: 684393
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: n1n(c2c(c1C)c(ncn2)NCC(COc1cc(OC)ccc1)O)C
• Canonical SMILES: COc1cccc(c1)OCC(CNc1ncnc2c1c(C)nn2C)O
• InChI: InChI=1S/C17H21N5O3/c1-11-15-16(19-10-20-17(15)22(2)21-11)18-8-12(23)9-25-14-6-4-5-13(7-14)24-3/h4-7,10,12,23H,8-9H2,1-3H3,(H,18,19,20)
• InChIKey: NVCBELUDEOTMFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-3-(3-methoxyphenoxy)propan-2-ol
• IUPAC传统名: 1-({1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-3-(3-methoxyphenoxy)propan-2-ol
• 别名: 1-[(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-(3-methoxyphenoxy)-2-propanol

理论计算性质

JChem

• 极化性: 35.80635 Å^3
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.071315
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.059104048
• LogD (pH = 7.4): 0.8835838
• Log P: 0.9185847
• 摩尔折射率: 105.9827 cm^3

Provided by Chembridge

• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.1