4-({[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}methyl)benzene-1-sulfonamide

• ChemBase编号: 787023
• 分子式: C13H16FN5O2S
• 平均质量: 325.3618432
• 单一同位素质量: 325.100874
• SMILES: S(=O)(=O)(c1ccc(CNc2nc(c(cn2)F)N(C)C)cc1)N
• Canonical SMILES: CN(c1nc(NCc2ccc(cc2)S(=O)(=O)N)ncc1F)C
• InChI: InChI=1S/C13H16FN5O2S/c1-19(2)12-11(14)8-17-13(18-12)16-7-9-3-5-10(6-4-9)22(15,20)21/h3-6,8H,7H2,1-2H3,(H2,15,20,21)(H,16,17,18)
• InChIKey: NPVNGNHYJMWZSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}methyl)benzene-1-sulfonamide
• IUPAC传统名: 4-({[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}methyl)benzenesulfonamide
• 别名: 4-({[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}methyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.2172575
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1974914
• LogD (pH = 7.4): 1.3735819
• Log P: 1.3770068
• 摩尔折射率: 84.5911 cm^3
• 极化性: 30.981195 Å^3
• 极化表面积: 101.21 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: 4
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.08
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5