2-(ethylamino)-4-methyl-N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 700722
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(C(=O)NC(c2n(ccn2)C)c2ccccc2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)NC(c1nccn1C)c1ccccc1)C
• InChI: InChI=1S/C18H21N5OS/c1-4-19-18-21-12(2)15(25-18)17(24)22-14(13-8-6-5-7-9-13)16-20-10-11-23(16)3/h5-11,14H,4H2,1-3H3,(H,19,21)(H,22,24)
• InChIKey: GHCSRVKHPGJOLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-4-methyl-N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-4-methyl-N-[(1-methylimidazol-2-yl)(phenyl)methyl]-1,3-thiazole-5-carboxamide
• 别名: 2-(ethylamino)-4-methyl-N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.324774
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8717481
• LogD (pH = 7.4): 2.3114562
• Log P: 2.3232756
• 摩尔折射率: 100.1818 cm^3
• 极化性: 37.14191 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.75
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6