[(3R,4R)-4-[(dimethylamino)methyl]-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 826636
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1cnc(c2sccc2)nc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C17H24N4OS/c1-20(2)9-14-10-21(11-15(14)12-22)8-13-6-18-17(19-7-13)16-4-3-5-23-16/h3-7,14-15,22H,8-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: FWCUYVAYJHNIBV-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-[(dimethylamino)methyl]-1-{[2-(2-thienyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9137208
• LogD (pH = 7.4): -1.318323
• Log P: 1.0768399
• 摩尔折射率: 105.4368 cm^3
• 极化性: 37.00001 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -1.11
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6