2-{[2-amino-6-(5-methylpyridin-3-yl)pyrimidin-4-yl]amino}ethan-1-ol

• ChemBase编号: 383207
• 分子式: C12H15N5O
• 平均质量: 245.2804
• 单一同位素质量: 245.12766013
• SMILES: n1c(nc(cc1NCCO)c1cc(cnc1)C)N
• Canonical SMILES: OCCNc1nc(N)nc(c1)c1cncc(c1)C
• InChI: InChI=1S/C12H15N5O/c1-8-4-9(7-14-6-8)10-5-11(15-2-3-18)17-12(13)16-10/h4-7,18H,2-3H2,1H3,(H3,13,15,16,17)
• InChIKey: FRDVMNIPAUBSJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-amino-6-(5-methylpyridin-3-yl)pyrimidin-4-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{[2-amino-6-(5-methylpyridin-3-yl)pyrimidin-4-yl]amino}ethanol
• 别名: 2-{[2-amino-6-(5-methylpyridin-3-yl)pyrimidin-4-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.554578
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.45566273
• LogD (pH = 7.4): 0.546844
• Log P: 0.6055538
• 摩尔折射率: 71.8168 cm^3
• 极化性: 26.93163 Å^3
• 极化表面积: 96.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.96
• LOG S: -1.81
• 极化表面积: 96.95 Å^2
• 可自由旋转的化学键: 4