4-{[4-(1-cyclopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-yl]amino}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 5426
• 分子式: C18H20N6O2S
• 平均质量: 384.4554
• 单一同位素质量: 384.13684491
• SMILES: c1c(ccc(S(=O)(=O)NC)c1)Nc1nc(ccn1)c1n(C2CC2)c(C)nc1
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)Nc1nccc(n1)c1cnc(n1C1CC1)C
• InChI: InChI=1S/C18H20N6O2S/c1-12-21-11-17(24(12)14-5-6-14)16-9-10-20-18(23-16)22-13-3-7-15(8-4-13)27(25,26)19-2/h3-4,7-11,14,19H,5-6H2,1-2H3,(H,20,22,23)
• InChIKey: MZWCVBFANHIPTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(1-cyclopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-yl]amino}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-{[4-(3-cyclopropyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide
• 别名: 4-{[4-(1-CYCLOPROPYL-2-METHYL-1H-IMIDAZOL-5-YL)PYRIMIDIN-2-YL]AMINO}-N-METHYLBENZENESULFONAMIDE

登记号

• PubChem SID: 160968854; 99444262
• PubChem CID: 24901723

理论计算性质

JChem

• Acid pKa: 10.6272
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9926015
• LogD (pH = 7.4): 1.6177619
• Log P: 1.6450663
• 摩尔折射率: 102.3542 cm^3
• 极化性: 40.626484 Å^3
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.91
• LOG S: -3.19
• 溶解度: 2.51e-01 g/l

详细说明

DrugBank - DB07791

Drug information: experimental