4-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)benzene-1-sulfonamide

• ChemBase编号: 344016
• 分子式: C14H15F3N4O2S
• 平均质量: 360.3547096
• 单一同位素质量: 360.0867814
• SMILES: S(=O)(=O)(c1ccc(CNc2nc(ccn2)CCC(F)(F)F)cc1)N
• Canonical SMILES: FC(CCc1ccnc(n1)NCc1ccc(cc1)S(=O)(=O)N)(F)F
• InChI: InChI=1S/C14H15F3N4O2S/c15-14(16,17)7-5-11-6-8-19-13(21-11)20-9-10-1-3-12(4-2-10)24(18,22)23/h1-4,6,8H,5,7,9H2,(H2,18,22,23)(H,19,20,21)
• InChIKey: ZOISSNSNUBQAMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)benzene-1-sulfonamide
• IUPAC传统名: 4-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)benzenesulfonamide
• 别名: 4-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.217246
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9841783
• LogD (pH = 7.4): 1.9976716
• Log P: 1.9984397
• 摩尔折射率: 84.2353 cm^3
• 极化性: 31.253298 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: 1.13
• LOG S: -2.79
• 极化表面积: 97.97 Å^2
• 可自由旋转的化学键: 6