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

• ChemBase编号: 745272
• 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)NCc2ncccc2)cc(c1)NCc1[nH]c(nc1C)CC)N1CCCC1
• Canonical SMILES: CCc1[nH]c(c(n1)C)CNc1cc(cc(c1)S(=O)(=O)N1CCCC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C24H30N6O3S/c1-3-23-28-17(2)22(29-23)16-26-20-12-18(24(31)27-15-19-8-4-5-9-25-19)13-21(14-20)34(32,33)30-10-6-7-11-30/h4-5,8-9,12-14,26H,3,6-7,10-11,15-16H2,1-2H3,(H,27,31)(H,28,29)
• InChIKey: FUFAOBMXUJQBPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.844275
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.15026306
• LogD (pH = 7.4): 0.9328328
• Log P: 1.0487682
• 摩尔折射率: 132.7567 cm^3
• 极化性: 50.39012 Å^3
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.72
• LOG S: -6.52
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 7