N-[1-(methoxymethyl)cyclopentyl]-1,3-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 693439
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12c(c(nc(n1)c1ccncc1)NC1(COC)CCCC1)c(nn2C)C
• Canonical SMILES: COCC1(CCCC1)Nc1nc(nc2c1c(C)nn2C)c1ccncc1
• InChI: InChI=1S/C19H24N6O/c1-13-15-17(23-19(12-26-3)8-4-5-9-19)21-16(14-6-10-20-11-7-14)22-18(15)25(2)24-13/h6-7,10-11H,4-5,8-9,12H2,1-3H3,(H,21,22,23)
• InChIKey: KJEJXKDMWOHORU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(methoxymethyl)cyclopentyl]-1,3-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(methoxymethyl)cyclopentyl]-1,3-dimethyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[1-(methoxymethyl)cyclopentyl]-1,3-dimethyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.153189
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3001325
• LogD (pH = 7.4): 2.3022614
• Log P: 2.3022885
• 摩尔折射率: 123.6053 cm^3
• 极化性: 39.083874 Å^3
• 极化表面积: 77.75 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: 1.36
• LOG S: -2.93
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 5