2-amino-4-ethyl-N-methyl-N-(quinoxalin-2-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 530674
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c1(C(=O)N(Cc2nc3c(nc2)cccc3)C)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N(Cc1cnc2c(n1)cccc2)C)N
• InChI: InChI=1S/C16H17N5OS/c1-3-11-14(23-16(17)20-11)15(22)21(2)9-10-8-18-12-6-4-5-7-13(12)19-10/h4-8H,3,9H2,1-2H3,(H2,17,20)
• InChIKey: VZCAGUKOZZWRGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-ethyl-N-methyl-N-(quinoxalin-2-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-4-ethyl-N-methyl-N-(quinoxalin-2-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: 2-amino-4-ethyl-N-methyl-N-(quinoxalin-2-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.80802
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8794454
• LogD (pH = 7.4): 1.8814524
• Log P: 1.8814781
• 摩尔折射率: 88.7972 cm^3
• 极化性: 34.68763 Å^3
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.96
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 4