N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 545112
• 分子式: C14H19N3O2S
• 平均质量: 293.38456
• 单一同位素质量: 293.11979786
• SMILES: c12c(sc(c2C)C)ncnc1N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1Nc1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C14H19N3O2S/c1-4-19-11-6-18-5-10(11)17-13-12-8(2)9(3)20-14(12)16-7-15-13/h7,10-11H,4-6H2,1-3H3,(H,15,16,17)/t10-,11-/m0/s1
• InChIKey: PWMBHWVNHRGUFW-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• 别名: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.652858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7227142
• LogD (pH = 7.4): 2.730506
• Log P: 2.7306063
• 摩尔折射率: 80.8268 cm^3
• 极化性: 30.436888 Å^3
• 极化表面积: 56.27 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: 3.09
• LOG S: -3.98
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 4