N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 737930
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCCNc1nc(nc(c1)C)CCCC
• Canonical SMILES: CCCCc1nc(NCCNC(=O)c2n[nH]c3c2CCCC3)cc(n1)C
• InChI: InChI=1S/C19H28N6O/c1-3-4-9-16-22-13(2)12-17(23-16)20-10-11-21-19(26)18-14-7-5-6-8-15(14)24-25-18/h12H,3-11H2,1-2H3,(H,21,26)(H,24,25)(H,20,22,23)
• InChIKey: RXHWGDKXMQGFER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.056535
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6667957
• LogD (pH = 7.4): 2.9093235
• Log P: 3.0294726
• 摩尔折射率: 105.1676 cm^3
• 极化性: 38.149734 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.78
• LOG S: -4.17
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 8