2-{[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]amino}-2-(4-fluorophenyl)ethan-1-ol

• ChemBase编号: 643870
• 分子式: C16H19FN4O
• 平均质量: 302.3466632
• 单一同位素质量: 302.15428947
• SMILES: c1(nc(nc(c1CC=C)C)N)NC(c1ccc(cc1)F)CO
• Canonical SMILES: C=CCc1c(nc(nc1C)N)NC(c1ccc(cc1)F)CO
• InChI: InChI=1S/C16H19FN4O/c1-3-4-13-10(2)19-16(18)21-15(13)20-14(9-22)11-5-7-12(17)8-6-11/h3,5-8,14,22H,1,4,9H2,2H3,(H3,18,19,20,21)
• InChIKey: YKNPEVIILXXIIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]amino}-2-(4-fluorophenyl)ethan-1-ol
• IUPAC传统名: 2-{[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]amino}-2-(4-fluorophenyl)ethanol
• 别名: 2-[(5-allyl-2-amino-6-methylpyrimidin-4-yl)amino]-2-(4-fluorophenyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.005459
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.62562114
• LogD (pH = 7.4): 1.839221
• Log P: 2.433612
• 摩尔折射率: 87.5463 cm^3
• 极化性: 31.420261 Å^3
• 极化表面积: 84.06 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: 3
• 质子供体: 3
• Log P: 2.91
• LOG S: -3.12
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 6