2-[4-(2-amino-6-methoxypyrimidin-4-yl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 382928
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: n1c(N2CC(N(Cc3cscc3)CC2)CCO)cc(nc1N)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)c1cc(OC)nc(n1)N
• InChI: InChI=1S/C16H23N5O2S/c1-23-15-8-14(18-16(17)19-15)21-5-4-20(13(10-21)2-6-22)9-12-3-7-24-11-12/h3,7-8,11,13,22H,2,4-6,9-10H2,1H3,(H2,17,18,19)
• InChIKey: VYDDJHWLNCKAQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-amino-6-methoxypyrimidin-4-yl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(2-amino-6-methoxypyrimidin-4-yl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[4-(2-amino-6-methoxy-4-pyrimidinyl)-1-(3-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.784533
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.9552593
• LogD (pH = 7.4): 1.450168
• Log P: 1.8205426
• 摩尔折射率: 97.4839 cm^3
• 极化性: 35.924274 Å^3
• 极化表面积: 87.74 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: 5
• 质子供体: 2
• Log P: 1.57
• LOG S: -2.08
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6