3-[2-amino-6-(diethylamino)pyrimidin-4-yl]phenol

• ChemBase编号: 847735
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: n1c(cc(nc1N)c1cc(O)ccc1)N(CC)CC
• Canonical SMILES: CCN(c1nc(N)nc(c1)c1cccc(c1)O)CC
• InChI: InChI=1S/C14H18N4O/c1-3-18(4-2)13-9-12(16-14(15)17-13)10-6-5-7-11(19)8-10/h5-9,19H,3-4H2,1-2H3,(H2,15,16,17)
• InChIKey: RCDWQKPEQCPNLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-amino-6-(diethylamino)pyrimidin-4-yl]phenol
• IUPAC传统名: 3-[2-amino-6-(diethylamino)pyrimidin-4-yl]phenol
• 别名: 3-[2-amino-6-(diethylamino)pyrimidin-4-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.605333
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8303075
• LogD (pH = 7.4): 2.950428
• Log P: 3.0452232
• 摩尔折射率: 78.3531 cm^3
• 极化性: 29.741453 Å^3
• 极化表面积: 75.27 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: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -3.0
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 4