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

• ChemBase编号: 533146
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: n1c(N2CC(N(Cc3sccc3)CC2)CCO)cc(nc1N)NC1CC1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)c1cc(NC2CC2)nc(n1)N
• InChI: InChI=1S/C18H26N6OS/c19-18-21-16(20-13-3-4-13)10-17(22-18)24-7-6-23(14(11-24)5-8-25)12-15-2-1-9-26-15/h1-2,9-10,13-14,25H,3-8,11-12H2,(H3,19,20,21,22)
• InChIKey: DVJGWAQJTIGKKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.890382
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.3071964
• LogD (pH = 7.4): 1.4549575
• Log P: 2.048996
• 摩尔折射率: 108.2098 cm^3
• 极化性: 39.320564 Å^3
• 极化表面积: 90.54 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: 3
• Log P: 2.62
• LOG S: -3.16
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 7