N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-{[(3-methylthiophen-2-yl)methyl]amino}benzamide

• ChemBase编号: 674830
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: C(=O)(N(Cc1n(ccn1)C)C1CC1)c1c(NCc2c(ccs2)C)cccc1
• Canonical SMILES: O=C(c1ccccc1NCc1sccc1C)N(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C21H24N4OS/c1-15-9-12-27-19(15)13-23-18-6-4-3-5-17(18)21(26)25(16-7-8-16)14-20-22-10-11-24(20)2/h3-6,9-12,16,23H,7-8,13-14H2,1-2H3
• InChIKey: QMQOECCYMHGXDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-{[(3-methylthiophen-2-yl)methyl]amino}benzamide
• IUPAC传统名: N-cyclopropyl-N-[(1-methylimidazol-2-yl)methyl]-2-{[(3-methylthiophen-2-yl)methyl]amino}benzamide
• 别名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-{[(3-methyl-2-thienyl)methyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 16.628174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3647106
• LogD (pH = 7.4): 3.8955517
• Log P: 3.9132023
• 摩尔折射率: 110.6696 cm^3
• 极化性: 40.95022 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.18
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7