4-[(4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl)amino]-N-methylbenzene-1-sulfonamide

• ChemBase编号: 5964
• 分子式: C19H25F3N6O2S
• 平均质量: 458.5010096
• 单一同位素质量: 458.17117973
• SMILES: c1(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)ccc(cc1)S(=O)(=O)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)Nc1ncc(c(n1)N[C@@H]1CCC[C@H]1N(C)C)C(F)(F)F
• InChI: InChI=1S/C19H25F3N6O2S/c1-23-31(29,30)13-9-7-12(8-10-13)25-18-24-11-14(19(20,21)22)17(27-18)26-15-5-4-6-16(15)28(2)3/h7-11,15-16,23H,4-6H2,1-3H3,(H2,24,25,26,27)/t15-,16-/m1/s1
• InChIKey: CAUFYHKGKDJMQG-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl)amino]-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-[(4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl)amino]-N-methylbenzenesulfonamide
• 别名: 4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide

登记号

• PubChem SID: 160969389; 99444812
• PubChem CID: 25920890

理论计算性质

JChem

• Acid pKa: 10.6563835
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.46807212
• LogD (pH = 7.4): 1.0272174
• Log P: 2.7725918
• 摩尔折射率: 114.1916 cm^3
• 极化性: 42.373165 Å^3
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.02
• LOG S: -4.24
• 溶解度: 2.62e-02 g/l

详细说明

DrugBank - DB08341

Drug information: experimental