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

• ChemBase编号: 738058
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n1c(N2CC(N(Cc3oc(cc3)C)CC2)CCO)cc(nc1N)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)c1cc(C)nc(n1)N
• InChI: InChI=1S/C17H25N5O2/c1-12-9-16(20-17(18)19-12)22-7-6-21(14(10-22)5-8-23)11-15-4-3-13(2)24-15/h3-4,9,14,23H,5-8,10-11H2,1-2H3,(H2,18,19,20)
• InChIKey: DPTTVVRUADIYKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.888296
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6447701
• LogD (pH = 7.4): 0.042657215
• Log P: 0.99449253
• 摩尔折射率: 95.7335 cm^3
• 极化性: 35.124672 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.17
• LOG S: -1.61
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 5