2-(4-{4-[(propan-2-yl)amino]pyrimidin-2-yl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 752950
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: n1c(N2CC(N(Cc3cscc3)CC2)CCO)nccc1NC(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)c1nccc(n1)NC(C)C
• InChI: InChI=1S/C18H27N5OS/c1-14(2)20-17-3-6-19-18(21-17)23-8-7-22(16(12-23)4-9-24)11-15-5-10-25-13-15/h3,5-6,10,13-14,16,24H,4,7-9,11-12H2,1-2H3,(H,19,20,21)
• InChIKey: IOCKFNJGKPRMIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[(propan-2-yl)amino]pyrimidin-2-yl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-{4-[4-(isopropylamino)pyrimidin-2-yl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[4-(isopropylamino)-2-pyrimidinyl]-1-(3-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.12351122
• LogD (pH = 7.4): 2.141485
• Log P: 2.4588435
• 摩尔折射率: 105.368 cm^3
• 极化性: 38.89482 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: 3.42
• LOG S: -3.75
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 7