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

• ChemBase编号: 703289
• 分子式: C15H18N8OS
• 平均质量: 358.42142
• 单一同位素质量: 358.13242824
• SMILES: c1(nc(nc(n1)CNC(=O)c1cc(n[nH]1)c1sc(cc1)C)N)N(C)C
• Canonical SMILES: Nc1nc(CNC(=O)c2[nH]nc(c2)c2ccc(s2)C)nc(n1)N(C)C
• InChI: InChI=1S/C15H18N8OS/c1-8-4-5-11(25-8)9-6-10(22-21-9)13(24)17-7-12-18-14(16)20-15(19-12)23(2)3/h4-6H,7H2,1-3H3,(H,17,24)(H,21,22)(H2,16,18,19,20)
• InChIKey: WTYNLBVODXVEEV-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}-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.986789
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.1841052
• LogD (pH = 7.4): 2.2106476
• Log P: 2.2219303
• 摩尔折射率: 99.9163 cm^3
• 极化性: 36.115906 Å^3
• 极化表面积: 125.71 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: 3
• Log P: -1.21
• LOG S: -2.09
• 极化表面积: 125.71 Å^2
• 可自由旋转的化学键: 5