N-[(2-amino-6-methylpyrimidin-4-yl)methyl]-3-({[(3E)-2-oxooxolan-3-ylidene]methyl}amino)benzene-1-sulfonamide

• ChemBase编号: 4976
• 分子式: C17H19N5O4S
• 平均质量: 389.42886
• 单一同位素质量: 389.11577511
• SMILES: c1(nc(nc(c1)CNS(=O)(=O)c1cccc(N/C=C/2\CCOC2=O)c1)N)C
• Canonical SMILES: Cc1cc(CNS(=O)(=O)c2cccc(c2)N/C=C/2\CCOC2=O)nc(n1)N
• InChI: InChI=1S/C17H19N5O4S/c1-11-7-14(22-17(18)21-11)10-20-27(24,25)15-4-2-3-13(8-15)19-9-12-5-6-26-16(12)23/h2-4,7-9,19-20H,5-6,10H2,1H3,(H2,18,21,22)/b12-9+
• InChIKey: VCOKUBHAJVTVNG-FMIVXFBMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-amino-6-methylpyrimidin-4-yl)methyl]-3-({[(3E)-2-oxooxolan-3-ylidene]methyl}amino)benzene-1-sulfonamide
• IUPAC传统名: N-[(2-amino-6-methylpyrimidin-4-yl)methyl]-3-({[(3E)-2-oxooxolan-3-ylidene]methyl}amino)benzenesulfonamide
• 别名: N-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)METHYL]-3-{[(E)-(2-OXODIHYDROFURAN-3(2H)-YLIDENE)METHYL]AMINO}BENZENESULFONAMIDE

登记号

• PubChem SID: 99443796; 160968408
• PubChem CID: 17755582

理论计算性质

JChem

• Acid pKa: 9.694921
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.35745534
• LogD (pH = 7.4): 0.36931986
• Log P: 0.37145343
• 摩尔折射率: 101.7014 cm^3
• 极化性: 38.373116 Å^3
• 极化表面积: 136.3 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: 0.55
• LOG S: -3.41
• 溶解度: 1.50e-01 g/l

详细说明

DrugBank - DB07325

Drug information: experimental