(3R,4S)-4-[ethyl({2-methylthieno[2,3-d]pyrimidin-4-yl})amino]oxolan-3-ol

• ChemBase编号: 469886
• 分子式: C13H17N3O2S
• 平均质量: 279.35798
• 单一同位素质量: 279.1041478
• SMILES: c1(c2c(nc(n1)C)scc2)N([C@@H]1[C@@H](O)COC1)CC
• Canonical SMILES: CCN(c1nc(C)nc2c1ccs2)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C13H17N3O2S/c1-3-16(10-6-18-7-11(10)17)12-9-4-5-19-13(9)15-8(2)14-12/h4-5,10-11,17H,3,6-7H2,1-2H3/t10-,11-/m0/s1
• InChIKey: UVEXFFQKVJQHFZ-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-[ethyl({2-methylthieno[2,3-d]pyrimidin-4-yl})amino]oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-[ethyl({2-methylthieno[2,3-d]pyrimidin-4-yl})amino]oxolan-3-ol
• 别名: (3R*,4S*)-4-[ethyl(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.728708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9888816
• LogD (pH = 7.4): 2.082041
• Log P: 2.0833714
• 摩尔折射率: 74.8373 cm^3
• 极化性: 28.617178 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.04
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3