3-[(2-amino-5-ethylpyrimidin-4-yl)amino]-N-cyclohexylpropanamide

• ChemBase编号: 476837
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: n1c(c(cnc1N)CC)NCCC(=O)NC1CCCCC1
• Canonical SMILES: CCc1cnc(nc1NCCC(=O)NC1CCCCC1)N
• InChI: InChI=1S/C15H25N5O/c1-2-11-10-18-15(16)20-14(11)17-9-8-13(21)19-12-6-4-3-5-7-12/h10,12H,2-9H2,1H3,(H,19,21)(H3,16,17,18,20)
• InChIKey: RJTYELLXJGAUMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-amino-5-ethylpyrimidin-4-yl)amino]-N-cyclohexylpropanamide
• IUPAC传统名: 3-[(2-amino-5-ethylpyrimidin-4-yl)amino]-N-cyclohexylpropanamide
• 别名: N~3~-(2-amino-5-ethylpyrimidin-4-yl)-N~1~-cyclohexyl-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.5006695
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.59012204
• LogD (pH = 7.4): 1.6661797
• Log P: 1.8558213
• 摩尔折射率: 86.0353 cm^3
• 极化性: 31.482632 Å^3
• 极化表面积: 92.93 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: 3
• 质子供体: 3
• Log P: 2.44
• LOG S: -2.85
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6