N-methyl-N-(2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)methanesulfonamide

• ChemBase编号: 750468
• 分子式: C11H17F3N4O2S
• 平均质量: 326.3384896
• 单一同位素质量: 326.10243146
• SMILES: S(=O)(=O)(N(CCNc1nc(ccn1)CCC(F)(F)F)C)C
• Canonical SMILES: CN(S(=O)(=O)C)CCNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C11H17F3N4O2S/c1-18(21(2,19)20)8-7-16-10-15-6-4-9(17-10)3-5-11(12,13)14/h4,6H,3,5,7-8H2,1-2H3,(H,15,16,17)
• InChIKey: RYONBKYKZJKRBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)methanesulfonamide
• IUPAC传统名: N-methyl-N-(2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)methanesulfonamide
• 别名: N-methyl-N-(2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 15.325991
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39309418
• LogD (pH = 7.4): 0.40831575
• Log P: 0.40851352
• 摩尔折射率: 73.3561 cm^3
• 极化性: 27.3423 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 1.17
• LOG S: -2.58
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6