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

• ChemBase编号: 458615
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: c12c(N3C[C@H]([C@H](C3)CO)CN(C)C)ncnc1sc(c2)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)c1ncnc2c1cc(s2)C
• InChI: InChI=1S/C15H22N4OS/c1-10-4-13-14(16-9-17-15(13)21-10)19-6-11(5-18(2)3)12(7-19)8-20/h4,9,11-12,20H,5-8H2,1-3H3/t11-,12-/m1/s1
• InChIKey: NBXXQHPZEVIBCJ-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(dimethylamino)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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6434069
• LogD (pH = 7.4): -0.21143632
• Log P: 1.6958303
• 摩尔折射率: 87.6842 cm^3
• 极化性: 33.10322 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -1.0
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4