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

• ChemBase编号: 536242
• 分子式: C17H20N8O2
• 平均质量: 368.3931
• 单一同位素质量: 368.17092192
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCc1nc(nc(n1)N)N(C)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCc1nc(N)nc(n1)N(C)C
• InChI: InChI=1S/C17H20N8O2/c1-25(2)17-22-13(21-16(18)23-17)9-19-15(26)12-8-20-24-14(12)10-5-4-6-11(7-10)27-3/h4-8H,9H2,1-3H3,(H,19,26)(H,20,24)(H2,18,21,22,23)
• InChIKey: OOMPTYLIVQLRGX-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-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• 别名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.717515
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 1.7993853
• LogD (pH = 7.4): 1.8346214
• Log P: 1.8371842
• 摩尔折射率: 104.5558 cm^3
• 极化性: 38.17905 Å^3
• 极化表面积: 134.94 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: 6
• 质子供体: 3
• Log P: -1.08
• LOG S: -2.27
• 极化表面积: 134.94 Å^2
• 可自由旋转的化学键: 6