N-(2-{[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}ethyl)-N-methylmethanesulfonamide

• ChemBase编号: 628171
• 分子式: C10H18FN5O2S
• 平均质量: 291.3456232
• 单一同位素质量: 291.11652406
• SMILES: S(=O)(=O)(N(CCNc1nc(c(cn1)F)N(C)C)C)C
• Canonical SMILES: CN(c1nc(NCCN(S(=O)(=O)C)C)ncc1F)C
• InChI: InChI=1S/C10H18FN5O2S/c1-15(2)9-8(11)7-13-10(14-9)12-5-6-16(3)19(4,17)18/h7H,5-6H2,1-4H3,(H,12,13,14)
• InChIKey: MKOUPNSVQFMJCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}ethyl)-N-methylmethanesulfonamide
• IUPAC传统名: N-(2-{[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}ethyl)-N-methylmethanesulfonamide
• 别名: N-(2-{[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}ethyl)-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 15.683881
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4037752
• LogD (pH = 7.4): -0.21598423
• Log P: -0.2129194
• 摩尔折射率: 73.7119 cm^3
• 极化性: 27.020153 Å^3
• 极化表面积: 78.43 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: 1
• Log P: 0.61
• LOG S: -2.69
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5