N4-[2-(4-fluorobenzenesulfonyl)ethyl]-6-methyl-5-(prop-2-en-1-yl)pyrimidine-2,4-diamine

• ChemBase编号: 683728
• 分子式: C16H19FN4O2S
• 平均质量: 350.4110632
• 单一同位素质量: 350.12127509
• SMILES: n1c(c(c(nc1N)C)CC=C)NCCS(=O)(=O)c1ccc(cc1)F
• Canonical SMILES: C=CCc1c(NCCS(=O)(=O)c2ccc(cc2)F)nc(nc1C)N
• InChI: InChI=1S/C16H19FN4O2S/c1-3-4-14-11(2)20-16(18)21-15(14)19-9-10-24(22,23)13-7-5-12(17)6-8-13/h3,5-8H,1,4,9-10H2,2H3,(H3,18,19,20,21)
• InChIKey: ZNLAXSSYZJQVLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(4-fluorobenzenesulfonyl)ethyl]-6-methyl-5-(prop-2-en-1-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-[2-(4-fluorobenzenesulfonyl)ethyl]-6-methyl-5-(prop-2-en-1-yl)pyrimidine-2,4-diamine
• 别名: 5-allyl-N~4~-{2-[(4-fluorophenyl)sulfonyl]ethyl}-6-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.937181
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.26757863
• LogD (pH = 7.4): 1.3202276
• Log P: 2.1336927
• 摩尔折射率: 94.5672 cm^3
• 极化性: 34.981266 Å^3
• 极化表面积: 97.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -3.35
• 极化表面积: 97.97 Å^2
• 可自由旋转的化学键: 7