1,3,6-trimethyl-N-[2-(oxolan-3-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 343013
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c12c(c(nc(n2)C)NCCC2COCC2)c(nn1C)C
• Canonical SMILES: Cc1nc(NCCC2CCOC2)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C14H21N5O/c1-9-12-13(15-6-4-11-5-7-20-8-11)16-10(2)17-14(12)19(3)18-9/h11H,4-8H2,1-3H3,(H,15,16,17)
• InChIKey: GGVLOUGMIXBWDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,6-trimethyl-N-[2-(oxolan-3-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,3,6-trimethyl-N-[2-(oxolan-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,3,6-trimethyl-N-[2-(tetrahydro-3-furanyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.472364
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0725642
• LogD (pH = 7.4): 1.0728734
• Log P: 1.0728773
• 摩尔折射率: 90.9227 cm^3
• 极化性: 29.633345 Å^3
• 极化表面积: 64.86 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: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.01
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 4