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

• ChemBase编号: 522014
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(C(=O)N(Cc2nc3c(n2C)cccc3)C)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N(Cc1nc2c(n1C)cccc2)C)C
• InChI: InChI=1S/C17H21N5OS/c1-5-18-17-19-11(2)15(24-17)16(23)21(3)10-14-20-12-8-6-7-9-13(12)22(14)4/h6-9H,5,10H2,1-4H3,(H,18,19)
• InChIKey: ZSURYRYCNMIIJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.339229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9218014
• LogD (pH = 7.4): 2.0139284
• Log P: 2.0152504
• 摩尔折射率: 96.6763 cm^3
• 极化性: 36.878555 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.16
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5