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

• ChemBase编号: 785584
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN(CCOC)C)c2c(nc(n1)C)ccs2
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1nc(C)nc2c1scc2)C
• InChI: InChI=1S/C17H26N4O2S/c1-12-18-15-4-7-24-16(15)17(19-12)21-9-13(14(10-21)11-22)8-20(2)5-6-23-3/h4,7,13-14,22H,5-6,8-11H2,1-3H3/t13-,14-/m1/s1
• InChIKey: HFXRGXNFBOAROF-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-{2-methylthieno[3,2-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-{2-methylthieno[3,2-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(2-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7397566
• LogD (pH = 7.4): -0.02759927
• Log P: 1.618016
• 摩尔折射率: 97.9712 cm^3
• 极化性: 38.138733 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.14
• LOG S: -0.63
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 7