2-[4-(2-amino-6-methoxypyrimidin-4-yl)-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 781653
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: n1c(N2CC(N(Cc3oc(cc3)C)CC2)CCO)cc(nc1N)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)c1cc(OC)nc(n1)N
• InChI: InChI=1S/C17H25N5O3/c1-12-3-4-14(25-12)11-21-6-7-22(10-13(21)5-8-23)15-9-16(24-2)20-17(18)19-15/h3-4,9,13,23H,5-8,10-11H2,1-2H3,(H2,18,19,20)
• InChIKey: SGTQLWCFFFTKAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-amino-6-methoxypyrimidin-4-yl)-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(2-amino-6-methoxypyrimidin-4-yl)-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{4-(2-amino-6-methoxy-4-pyrimidinyl)-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.784532
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.3770392
• LogD (pH = 7.4): 0.9891399
• Log P: 1.2999086
• 摩尔折射率: 97.9187 cm^3
• 极化性: 35.90565 Å^3
• 极化表面积: 100.88 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: 6
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.02
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 6