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

• ChemBase编号: 465225
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c12c(c(nc(n1)CCC)NC[C@H]1OCCC1)cnn2C
• Canonical SMILES: CCCc1nc(NC[C@@H]2CCCO2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H21N5O/c1-3-5-12-17-13(15-8-10-6-4-7-20-10)11-9-16-19(2)14(11)18-12/h9-10H,3-8H2,1-2H3,(H,15,17,18)/t10-/m0/s1
• InChIKey: XFXYNQIXBQQKIW-JTQLQIEISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.759785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.775537
• LogD (pH = 7.4): 1.913483
• Log P: 1.9155624
• 摩尔折射率: 90.5203 cm^3
• 极化性: 29.711994 Å^3
• 极化表面积: 64.86 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: 1.2
• LOG S: -2.23
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5