N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,1,3,6-tetramethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 472231
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c12c(c(nc(n2)C)N(Cc2c(c(c(cn2)C)OC)C)C)c(nn1C)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN(c1nc(C)nc2c1c(C)nn2C)C
• InChI: InChI=1S/C18H24N6O/c1-10-8-19-14(11(2)16(10)25-7)9-23(5)17-15-12(3)22-24(6)18(15)21-13(4)20-17/h8H,9H2,1-7H3
• InChIKey: HWVXCDDVDUVEBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,1,3,6-tetramethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,1,3,6-tetramethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N,1,3,6-tetramethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7640436
• LogD (pH = 7.4): 2.772022
• Log P: 2.8308685
• 摩尔折射率: 110.3431 cm^3
• 极化性: 37.039032 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 4