[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol

• ChemBase编号: 654765
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: c12c(N3C[C@H]([C@H](C3)CO)CN(CC)C)ncnc2c(cs1)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)c1ncnc2c1scc2C)C
• InChI: InChI=1S/C16H24N4OS/c1-4-19(3)5-12-6-20(7-13(12)8-21)16-15-14(17-10-18-16)11(2)9-22-15/h9-10,12-13,21H,4-8H2,1-3H3/t12-,13-/m1/s1
• InChIKey: HHSYBBRONAHXSA-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4687761
• LogD (pH = 7.4): -0.23512676
• Log P: 1.9385872
• 摩尔折射率: 92.0931 cm^3
• 极化性: 35.597935 Å^3
• 极化表面积: 52.49 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: 2.11
• LOG S: -2.33
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5