[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol

• ChemBase编号: 846872
• 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)ncnc2c(cs1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)c1ncnc2c1scc2C
• InChI: InChI=1S/C19H29N5OS/c1-3-22-4-6-23(7-5-22)8-15-9-24(10-16(15)11-25)19-18-17(20-13-21-19)14(2)12-26-18/h12-13,15-16,25H,3-11H2,1-2H3/t15-,16-/m1/s1
• InChIKey: GYHRLYWMEUWGDQ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(7-methylthieno[3,2-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): -1.2527686
• LogD (pH = 7.4): 0.45680773
• Log P: 1.7857068
• 摩尔折射率: 108.1432 cm^3
• 极化性: 41.921585 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: 1.44
• LOG S: -2.16
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5