5-({[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}amino)-1-ethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 414585
• 分子式: C16H24N8O2
• 平均质量: 360.41416
• 单一同位素质量: 360.20222205
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1nc(nc(n1)N)N(C)C)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1nc(N)nc(n1)N(C)C)C(=O)O
• InChI: InChI=1S/C16H24N8O2/c1-4-24-11-6-5-9(7-10(11)13(22-24)14(25)26)18-8-12-19-15(17)21-16(20-12)23(2)3/h9,18H,4-8H2,1-3H3,(H,25,26)(H2,17,19,20,21)
• InChIKey: XOMXIJONRCNRLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}amino)-1-ethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-({[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}amino)-1-ethyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-({[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}amino)-1-ethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1861706
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -1.2923573
• LogD (pH = 7.4): -1.5680296
• Log P: -1.2923613
• 摩尔折射率: 111.8174 cm^3
• 极化性: 35.892666 Å^3
• 极化表面积: 135.08 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: 7
• 质子供体: 3
• Log P: -1.63
• LOG S: -1.75
• 极化表面积: 135.08 Å^2
• 可自由旋转的化学键: 6