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

• ChemBase编号: 425622
• 分子式: C14H26N6O
• 平均质量: 294.39584
• 单一同位素质量: 294.21680948
• SMILES: n1c(nc(cc1N1CCN(CC1)CCO)N)N(CC)CC
• Canonical SMILES: OCCN1CCN(CC1)c1cc(N)nc(n1)N(CC)CC
• InChI: InChI=1S/C14H26N6O/c1-3-19(4-2)14-16-12(15)11-13(17-14)20-7-5-18(6-8-20)9-10-21/h11,21H,3-10H2,1-2H3,(H2,15,16,17)
• InChIKey: MGHHJRMGXLEQFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[6-amino-2-(diethylamino)pyrimidin-4-yl]piperazin-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[6-amino-2-(diethylamino)pyrimidin-4-yl]piperazin-1-yl}ethanol
• 别名: 2-{4-[6-amino-2-(diethylamino)pyrimidin-4-yl]piperazin-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.593097
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.5452404
• LogD (pH = 7.4): 0.8925053
• Log P: 1.1752318
• 摩尔折射率: 88.6925 cm^3
• 极化性: 31.792645 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -1.25
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6