3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-3-yl]propan-1-ol

• ChemBase编号: 589654
• 分子式: C20H31N5OS
• 平均质量: 389.55804
• 单一同位素质量: 389.22493164
• SMILES: c12c(N3C[C@H]([C@@H](N4CCN(CC4)C)CC3)CCCO)ncnc1sc(c2)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)c1ncnc2c1cc(s2)C
• InChI: InChI=1S/C20H31N5OS/c1-15-12-17-19(21-14-22-20(17)27-15)25-6-5-18(16(13-25)4-3-11-26)24-9-7-23(2)8-10-24/h12,14,16,18,26H,3-11,13H2,1-2H3/t16-,18+/m1/s1
• InChIKey: JGMRLMLSNHCSNZ-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7770682
• LogD (pH = 7.4): 0.8148726
• Log P: 2.4472926
• 摩尔折射率: 112.8617 cm^3
• 极化性: 43.105907 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: 0.92
• LOG S: -1.82
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5