N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 552988
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCCNc1nc(nc(c1)C)CCCC
• Canonical SMILES: CCCCc1nc(NCCNC(=O)c2cnc(nc2O)C)cc(n1)C
• InChI: InChI=1S/C17H24N6O2/c1-4-5-6-14-21-11(2)9-15(23-14)18-7-8-19-16(24)13-10-20-12(3)22-17(13)25/h9-10H,4-8H2,1-3H3,(H,19,24)(H,18,21,23)(H,20,22,25)
• InChIKey: LPGXQFQCUHQHEH-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-hydroxy-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-4-hydroxy-2-methylpyrimidine-5-carboxamide
• 别名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-4-hydroxy-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.947659
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.4460661
• LogD (pH = 7.4): 2.6981473
• Log P: 2.8192677
• 摩尔折射率: 97.9216 cm^3
• 极化性: 35.468422 Å^3
• 极化表面积: 112.92 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: 6
• 质子供体: 3
• Log P: 2.08
• LOG S: -3.49
• 极化表面积: 112.92 Å^2
• 可自由旋转的化学键: 8