(3S,4S)-1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase编号: 431936
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: c12c(sc(c2C)C)ncnc1N1C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)c1ncnc2c1c(C)c(s2)C)C
• InChI: InChI=1S/C15H21N3O2S/c1-8(2)20-12-6-18(5-11(12)19)14-13-9(3)10(4)21-15(13)17-7-16-14/h7-8,11-12,19H,5-6H2,1-4H3/t11-,12-/m0/s1
• InChIKey: BGYTYGIFEUQJDK-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-4-isopropoxypyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-isopropoxypyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.773327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1329684
• LogD (pH = 7.4): 3.1392398
• Log P: 3.1393206
• 摩尔折射率: 84.7292 cm^3
• 极化性: 32.20142 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: 2.84
• LOG S: -3.86
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3