1-methyl-N-[(4-phenyloxan-4-yl)methyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 540758
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c12c(c(nc(n1)CCC)NCC1(c3ccccc3)CCOCC1)cnn2C
• Canonical SMILES: CCCc1nc(NCC2(CCOCC2)c2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C21H27N5O/c1-3-7-18-24-19(17-14-23-26(2)20(17)25-18)22-15-21(10-12-27-13-11-21)16-8-5-4-6-9-16/h4-6,8-9,14H,3,7,10-13,15H2,1-2H3,(H,22,24,25)
• InChIKey: WZBWMPXEKVLAJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(4-phenyloxan-4-yl)methyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-[(4-phenyloxan-4-yl)methyl]-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.868383
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3878987
• LogD (pH = 7.4): 3.5304983
• Log P: 3.5326593
• 摩尔折射率: 120.0522 cm^3
• 极化性: 41.06519 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -5.78
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6