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

• ChemBase编号: 544461
• 分子式: C14H22N8O
• 平均质量: 318.37748
• 单一同位素质量: 318.19165736
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCc1nc(nc(n1)N)N(C)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)NCc1nc(N)nc(n1)N(C)C
• InChI: InChI=1S/C14H22N8O/c1-5-6-22-8-10(9(2)20-22)12(23)16-7-11-17-13(15)19-14(18-11)21(3)4/h8H,5-7H2,1-4H3,(H,16,23)(H2,15,17,18,19)
• InChIKey: WZTKAAHUUZRNJB-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-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.191495
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0306367
• LogD (pH = 7.4): 1.0680101
• Log P: 1.0685087
• 摩尔折射率: 102.4085 cm^3
• 极化性: 31.968367 Å^3
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.08
• LOG S: -1.91
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 6