N-[3-(dimethylamino)phenyl]-3-{[(2-methyl-1H-imidazol-4-yl)methyl]amino}-5-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase编号: 780677
• 分子式: C24H30N6O3S
• 平均质量: 482.5984
• 单一同位素质量: 482.21000985
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2cc(N(C)C)ccc2)cc(c1)NCc1nc([nH]c1)C)N1CCCC1
• Canonical SMILES: O=C(c1cc(NCc2c[nH]c(n2)C)cc(c1)S(=O)(=O)N1CCCC1)Nc1cccc(c1)N(C)C
• InChI: InChI=1S/C24H30N6O3S/c1-17-25-15-21(27-17)16-26-20-11-18(12-23(14-20)34(32,33)30-9-4-5-10-30)24(31)28-19-7-6-8-22(13-19)29(2)3/h6-8,11-15,26H,4-5,9-10,16H2,1-3H3,(H,25,27)(H,28,31)
• InChIKey: QPQRZRXXSTXMNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)phenyl]-3-{[(2-methyl-1H-imidazol-4-yl)methyl]amino}-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC传统名: N-[3-(dimethylamino)phenyl]-3-{[(2-methyl-1H-imidazol-4-yl)methyl]amino}-5-(pyrrolidine-1-sulfonyl)benzamide
• 别名: N-[3-(dimethylamino)phenyl]-3-{[(2-methyl-1H-imidazol-4-yl)methyl]amino}-5-(1-pyrrolidinylsulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.151298
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.7591361
• LogD (pH = 7.4): 1.8179368
• Log P: 1.9156727
• 摩尔折射率: 137.1921 cm^3
• 极化性: 50.83755 Å^3
• 极化表面积: 110.43 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: 5
• 质子供体: 3
• Log P: 2.46
• LOG S: -6.61
• 极化表面积: 110.43 Å^2
• 可自由旋转的化学键: 6