6-amino-2-{2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]ethyl}pyrimidin-4-ol

• ChemBase编号: 772997
• 分子式: C13H18N6O
• 平均质量: 274.32162
• 单一同位素质量: 274.15420923
• SMILES: n1c(c(cnc1C)CC)NCCc1nc(cc(n1)O)N
• Canonical SMILES: CCc1cnc(nc1NCCc1nc(N)cc(n1)O)C
• InChI: InChI=1S/C13H18N6O/c1-3-9-7-16-8(2)17-13(9)15-5-4-11-18-10(14)6-12(20)19-11/h6-7H,3-5H2,1-2H3,(H,15,16,17)(H3,14,18,19,20)
• InChIKey: UBPWMSNWKFDSTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-2-{2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]ethyl}pyrimidin-4-ol
• IUPAC传统名: 6-amino-2-{2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]ethyl}pyrimidin-4-ol
• 别名: 6-amino-2-{2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]ethyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.356816
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.5742068
• LogD (pH = 7.4): 2.2863345
• Log P: 2.311817
• 摩尔折射率: 80.2915 cm^3
• 极化性: 28.229378 Å^3
• 极化表面积: 109.84 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: 3
• Log P: 2.28
• LOG S: -3.15
• 极化表面积: 109.84 Å^2
• 可自由旋转的化学键: 5