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

• ChemBase编号: 493938
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c12c(N3C[C@H]([C@H](C3)CO)CN(CCOC)C)ncnc2c(cs1)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1ncnc2c1scc2C)C
• InChI: InChI=1S/C17H26N4O2S/c1-12-10-24-16-15(12)18-11-19-17(16)21-7-13(14(8-21)9-22)6-20(2)4-5-23-3/h10-11,13-14,22H,4-9H2,1-3H3/t13-,14-/m1/s1
• InChIKey: OVHVFKKHLFJJEP-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2-methoxyethyl)(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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6893517
• LogD (pH = 7.4): -0.10827526
• Log P: 1.5348037
• 摩尔折射率: 98.388 cm^3
• 极化性: 38.135376 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: 0.75
• LOG S: -1.39
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 7