N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 490273
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c12nc(nc(c1cnn2C)NCC1c2c(CCO1)cccc2)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCC1OCCc2c1cccc2)c1ccncc1
• InChI: InChI=1S/C21H20N6O/c1-27-21-17(12-24-27)20(25-19(26-21)15-6-9-22-10-7-15)23-13-18-16-5-3-2-4-14(16)8-11-28-18/h2-7,9-10,12,18H,8,11,13H2,1H3,(H,23,25,26)
• InChIKey: IHKHTWKVWXQTKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.278387
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8364785
• LogD (pH = 7.4): 2.838554
• Log P: 2.8385804
• 摩尔折射率: 130.3034 cm^3
• 极化性: 41.311516 Å^3
• 极化表面积: 77.75 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: 1
• Log P: 1.59
• LOG S: -4.25
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 4