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

• ChemBase编号: 487632
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: N1(c2c3c(ncn2)scc3)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1ncnc2c1ccs2)C
• InChI: InChI=1S/C16H24N4O2S/c1-19(4-5-22-2)7-12-8-20(9-13(12)10-21)15-14-3-6-23-16(14)18-11-17-15/h3,6,11-13,21H,4-5,7-10H2,1-2H3/t12-,13-/m1/s1
• InChIKey: CIDYLWCZZFJNCN-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-{thieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-{thieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-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): -2.2274234
• LogD (pH = 7.4): -0.6401655
• Log P: 1.0029941
• 摩尔折射率: 93.6714 cm^3
• 极化性: 35.730003 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: -0.62
• LOG S: -0.12
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 7