2-{4-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 536772
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 377.18854613
• SMILES: n1c(N2CC(N(Cc3cscc3)CC2)CCO)cc(nc1N)OC(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)c1cc(OC(C)C)nc(n1)N
• InChI: InChI=1S/C18H27N5O2S/c1-13(2)25-17-9-16(20-18(19)21-17)23-6-5-22(15(11-23)3-7-24)10-14-4-8-26-12-14/h4,8-9,12-13,15,24H,3,5-7,10-11H2,1-2H3,(H2,19,20,21)
• InChIKey: YFORIDIDTOASTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.782056
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.13265863
• LogD (pH = 7.4): 2.2327447
• Log P: 2.5939257
• 摩尔折射率: 106.6513 cm^3
• 极化性: 39.593403 Å^3
• 极化表面积: 87.74 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: 5
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.04
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7