2-{1-[1-(propan-2-yl)piperidin-4-yl]-4-{thieno[3,2-d]pyrimidin-4-yl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 659545
• 分子式: C20H31N5OS
• 平均质量: 389.55804
• 单一同位素质量: 389.22493164
• SMILES: c1(N2CC(N(CC2)C2CCN(CC2)C(C)C)CCO)c2sccc2ncn1
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)c1ncnc2c1scc2
• InChI: InChI=1S/C20H31N5OS/c1-15(2)23-7-3-16(4-8-23)25-10-9-24(13-17(25)5-11-26)20-19-18(6-12-27-19)21-14-22-20/h6,12,14-17,26H,3-5,7-11,13H2,1-2H3
• InChIKey: IMUGGYMOOUOMNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(propan-2-yl)piperidin-4-yl]-4-{thieno[3,2-d]pyrimidin-4-yl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-[1-(1-isopropylpiperidin-4-yl)-4-{thieno[3,2-d]pyrimidin-4-yl}piperazin-2-yl]ethanol
• 别名: 2-[1-(1-isopropyl-4-piperidinyl)-4-thieno[3,2-d]pyrimidin-4-yl-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.315749
• LogD (pH = 7.4): -0.077832334
• Log P: 2.0910454
• 摩尔折射率: 111.929 cm^3
• 极化性: 43.84832 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: 3.1
• LOG S: -3.68
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5