2-(ethylamino)-4-methyl-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 591848
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c1(c(nc(s1)NCC)C)C(=O)NCc1cc2[nH]c(nc2cc1)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)NCc1ccc2c(c1)[nH]c(n2)C)C
• InChI: InChI=1S/C16H19N5OS/c1-4-17-16-19-9(2)14(23-16)15(22)18-8-11-5-6-12-13(7-11)21-10(3)20-12/h5-7H,4,8H2,1-3H3,(H,17,19)(H,18,22)(H,20,21)
• InChIKey: PVZVVULDKCEFDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-4-methyl-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-4-methyl-N-[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]-1,3-thiazole-5-carboxamide
• 别名: 2-(ethylamino)-4-methyl-N-[(2-methyl-1H-benzimidazol-6-yl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.601772
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.83891463
• LogD (pH = 7.4): 1.5852228
• Log P: 1.6177967
• 摩尔折射率: 91.9966 cm^3
• 极化性: 35.03778 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 1.65
• LOG S: -3.0
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5