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

• ChemBase编号: 767432
• 分子式: C19H29N5OS
• 平均质量: 375.53146
• 单一同位素质量: 375.20928157
• SMILES: c12c(N3C[C@H]([C@H](C3)CO)CN3CCN(CC3)CC)ncnc1sc(c2)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)c1ncnc2c1cc(s2)C
• InChI: InChI=1S/C19H29N5OS/c1-3-22-4-6-23(7-5-22)9-15-10-24(11-16(15)12-25)18-17-8-14(2)26-19(17)21-13-20-18/h8,13,15-16,25H,3-7,9-12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: YUQSSKVRUWQOLZ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(6-methylthieno[2,3-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): -1.152719
• LogD (pH = 7.4): 0.55784464
• Log P: 1.8997579
• 摩尔折射率: 108.4829 cm^3
• 极化性: 41.265125 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.53
• LOG S: -1.38
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5