N-(2-{5-[2-(dimethylamino)-1,3-thiazol-5-yl]-4-phenyl-1H-imidazol-1-yl}ethyl)-2-methylpropanamide

• ChemBase编号: 497020
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: c1(c2c(ncn2CCNC(=O)C(C)C)c2ccccc2)sc(nc1)N(C)C
• Canonical SMILES: O=C(C(C)C)NCCn1cnc(c1c1cnc(s1)N(C)C)c1ccccc1
• InChI: InChI=1S/C20H25N5OS/c1-14(2)19(26)21-10-11-25-13-23-17(15-8-6-5-7-9-15)18(25)16-12-22-20(27-16)24(3)4/h5-9,12-14H,10-11H2,1-4H3,(H,21,26)
• InChIKey: URKATECTVOXURL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5-[2-(dimethylamino)-1,3-thiazol-5-yl]-4-phenyl-1H-imidazol-1-yl}ethyl)-2-methylpropanamide
• IUPAC传统名: N-(2-{5-[2-(dimethylamino)-1,3-thiazol-5-yl]-4-phenylimidazol-1-yl}ethyl)-2-methylpropanamide
• 别名: N-(2-{5-[2-(dimethylamino)-1,3-thiazol-5-yl]-4-phenyl-1H-imidazol-1-yl}ethyl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.710273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3098855
• LogD (pH = 7.4): 3.3907743
• Log P: 3.3919318
• 摩尔折射率: 109.1768 cm^3
• 极化性: 43.9068 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.48
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7