3-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]-N-cyclohexylpropanamide

• ChemBase编号: 576575
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: n1c(c(c(nc1N)CC)C)NCCC(=O)NC1CCCCC1
• Canonical SMILES: CCc1nc(N)nc(c1C)NCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C16H27N5O/c1-3-13-11(2)15(21-16(17)20-13)18-10-9-14(22)19-12-7-5-4-6-8-12/h12H,3-10H2,1-2H3,(H,19,22)(H3,17,18,20,21)
• InChIKey: UJJYHRRRHJSGGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]-N-cyclohexylpropanamide
• IUPAC传统名: 3-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]-N-cyclohexylpropanamide
• 别名: N~3~-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-N~1~-cyclohexyl-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.573052
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.47987893
• LogD (pH = 7.4): 1.7541345
• Log P: 2.2431586
• 摩尔折射率: 90.6527 cm^3
• 极化性: 33.243988 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: 2.9
• LOG S: -3.42
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6