N-(furan-2-ylmethyl)-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 791217
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: c12c(c(nc(n1)CCC)NCc1occc1)cnn2C
• Canonical SMILES: CCCc1nc(NCc2ccco2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H17N5O/c1-3-5-12-17-13(15-8-10-6-4-7-20-10)11-9-16-19(2)14(11)18-12/h4,6-7,9H,3,5,8H2,1-2H3,(H,15,17,18)
• InChIKey: PWFCNMIVDDCYAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.437277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2509797
• LogD (pH = 7.4): 2.3783867
• Log P: 2.3802812
• 摩尔折射率: 89.2691 cm^3
• 极化性: 28.838564 Å^3
• 极化表面积: 68.77 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: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.94
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 5