4-[(5-benzenesulfonamido-1-methyl-1H-1,3-benzodiazol-2-yl)methyl]benzene-1-carboximidamide

• ChemBase编号: 5152
• 分子式: C22H21N5O2S
• 平均质量: 419.49944
• 单一同位素质量: 419.14159594
• SMILES: N=C(N)c1ccc(cc1)Cc1nc2c(n1C)ccc(c2)NS(=O)(=O)c1ccccc1
• Canonical SMILES: NC(=N)c1ccc(cc1)Cc1nc2c(n1C)ccc(c2)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C22H21N5O2S/c1-27-20-12-11-17(26-30(28,29)18-5-3-2-4-6-18)14-19(20)25-21(27)13-15-7-9-16(10-8-15)22(23)24/h2-12,14,26H,13H2,1H3,(H3,23,24)
• InChIKey: MEUAVGJWGDPTLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-benzenesulfonamido-1-methyl-1H-1,3-benzodiazol-2-yl)methyl]benzene-1-carboximidamide
• IUPAC传统名: 4-[(5-benzenesulfonamido-1-methyl-1,3-benzodiazol-2-yl)methyl]benzenecarboximidamide
• 别名: 4-(5-BENZENESULFONYLAMINO-1-METHYL-1H-BENZOIMIDAZOL-2-YLMETHYL)-BENZAMIDINE

登记号

• PubChem SID: 160968582; 99443979
• PubChem CID: 446805

理论计算性质

JChem

• Acid pKa: 7.6850986
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.03644048
• LogD (pH = 7.4): 2.1138163
• Log P: 2.5778768
• 摩尔折射率: 127.5325 cm^3
• 极化性: 46.30595 Å^3
• 极化表面积: 113.86 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: 3.34
• LOG S: -4.05
• 溶解度: 3.72e-02 g/l

详细说明

DrugBank - DB07508

Drug information: experimental