N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 508254
• 分子式: C14H15N7OS2
• 平均质量: 361.4452
• 单一同位素质量: 361.07795014
• SMILES: c1(nc(nc(n1)CNC(=O)c1nc(sc1)c1sccc1)N)N(C)C
• Canonical SMILES: Nc1nc(CNC(=O)c2csc(n2)c2cccs2)nc(n1)N(C)C
• InChI: InChI=1S/C14H15N7OS2/c1-21(2)14-19-10(18-13(15)20-14)6-16-11(22)8-7-24-12(17-8)9-4-3-5-23-9/h3-5,7H,6H2,1-2H3,(H,16,22)(H2,15,18,19,20)
• InChIKey: JBKWPVNZYFWOFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-(2-thienyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.396611
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.306671
• LogD (pH = 7.4): 2.343828
• Log P: 2.3443232
• 摩尔折射率: 106.4689 cm^3
• 极化性: 34.729294 Å^3
• 极化表面积: 109.92 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: 5
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.85
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 5