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

• ChemBase编号: 356849
• 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)NCc1c(nc[nH]1)C)N1CCCC1
• Canonical SMILES: CN(c1cccc(c1)NC(=O)c1cc(NCc2[nH]cnc2C)cc(c1)S(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C24H30N6O3S/c1-17-23(27-16-26-17)15-25-20-11-18(12-22(14-20)34(32,33)30-9-4-5-10-30)24(31)28-19-7-6-8-21(13-19)29(2)3/h6-8,11-14,16,25H,4-5,9-10,15H2,1-3H3,(H,26,27)(H,28,31)
• InChIKey: FJSUKJLREDPVCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.364739
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.98098975
• LogD (pH = 7.4): 1.7174991
• Log P: 1.7625073
• 摩尔折射率: 137.7426 cm^3
• 极化性: 50.839054 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: 2.41
• LOG S: -6.45
• 极化表面积: 110.43 Å^2
• 可自由旋转的化学键: 6