[(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol

• ChemBase编号: 421667
• 分子式: C18H29N5OS
• 平均质量: 363.52076
• 单一同位素质量: 363.20928157
• SMILES: c12c(N3C[C@H]([C@H](C3)CO)CN(CCN(C)C)C)ncnc1sc(c2)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)c1ncnc2c1cc(s2)C
• InChI: InChI=1S/C18H29N5OS/c1-13-7-16-17(19-12-20-18(16)25-13)23-9-14(15(10-23)11-24)8-22(4)6-5-21(2)3/h7,12,14-15,24H,5-6,8-11H2,1-4H3/t14-,15-/m1/s1
• InChIKey: HMCOGCHYDOPNTP-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0087135
• LogD (pH = 7.4): -0.4038041
• Log P: 1.7144749
• 摩尔折射率: 105.7033 cm^3
• 极化性: 40.151466 Å^3
• 极化表面积: 55.73 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: 0.91
• LOG S: -1.62
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 7