2-{[2-amino-6-(4-methoxy-3-methylphenyl)pyrimidin-4-yl]amino}ethan-1-ol

• ChemBase编号: 688624
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: n1c(nc(cc1NCCO)c1cc(c(cc1)OC)C)N
• Canonical SMILES: OCCNc1nc(N)nc(c1)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C14H18N4O2/c1-9-7-10(3-4-12(9)20-2)11-8-13(16-5-6-19)18-14(15)17-11/h3-4,7-8,19H,5-6H2,1-2H3,(H3,15,16,17,18)
• InChIKey: MTOTWHHUAZEREV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-amino-6-(4-methoxy-3-methylphenyl)pyrimidin-4-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{[2-amino-6-(4-methoxy-3-methylphenyl)pyrimidin-4-yl]amino}ethanol
• 别名: 2-{[2-amino-6-(4-methoxy-3-methylphenyl)pyrimidin-4-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.558245
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.2401996
• LogD (pH = 7.4): 1.5021764
• Log P: 1.665555
• 摩尔折射率: 80.4369 cm^3
• 极化性: 30.341192 Å^3
• 极化表面积: 93.29 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: 4
• 质子供体: 3
• Log P: 2.06
• LOG S: -2.96
• 极化表面积: 93.29 Å^2
• 可自由旋转的化学键: 5