2-{4-[6-methyl-2-(methylamino)pyrimidin-4-yl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 566187
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: n1c(N2CC(N(Cc3cscc3)CC2)CCO)cc(nc1NC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)c1cc(C)nc(n1)NC
• InChI: InChI=1S/C17H25N5OS/c1-13-9-16(20-17(18-2)19-13)22-6-5-21(15(11-22)3-7-23)10-14-4-8-24-12-14/h4,8-9,12,15,23H,3,5-7,10-11H2,1-2H3,(H,18,19,20)
• InChIKey: LQFCBQDTDHXQTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[6-methyl-2-(methylamino)pyrimidin-4-yl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[6-methyl-2-(methylamino)pyrimidin-4-yl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[6-methyl-2-(methylamino)-4-pyrimidinyl]-1-(3-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.886396
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9190911
• LogD (pH = 7.4): 0.90889066
• Log P: 1.8168306
• 摩尔折射率: 100.7921 cm^3
• 极化性: 36.980183 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -1.46
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 6