2-(4-{6-[(propan-2-yl)amino]pyrimidin-4-yl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 561982
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: N1(c2cc(ncn2)NC(C)C)CC(N(Cc2sccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)c1ncnc(c1)NC(C)C
• InChI: InChI=1S/C18H27N5OS/c1-14(2)21-17-10-18(20-13-19-17)23-7-6-22(15(11-23)5-8-24)12-16-4-3-9-25-16/h3-4,9-10,13-15,24H,5-8,11-12H2,1-2H3,(H,19,20,21)
• InChIKey: FDOUVDFWSADTFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{6-[(propan-2-yl)amino]pyrimidin-4-yl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-{4-[6-(isopropylamino)pyrimidin-4-yl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[6-(isopropylamino)-4-pyrimidinyl]-1-(2-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921722
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.58200747
• LogD (pH = 7.4): 1.9605896
• Log P: 2.5069544
• 摩尔折射率: 105.5196 cm^3
• 极化性: 38.893223 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.02
• LOG S: -3.41
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 7