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

• ChemBase编号: 817141
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: n1c(nc(cc1NCCC(=O)NC1CCCCC1)C)N
• Canonical SMILES: O=C(NC1CCCCC1)CCNc1cc(C)nc(n1)N
• InChI: InChI=1S/C14H23N5O/c1-10-9-12(19-14(15)17-10)16-8-7-13(20)18-11-5-3-2-4-6-11/h9,11H,2-8H2,1H3,(H,18,20)(H3,15,16,17,19)
• InChIKey: LTCVJSKZJFJZAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430167
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8335766
• LogD (pH = 7.4): 0.23328516
• Log P: 1.0292014
• 摩尔折射率: 80.9846 cm^3
• 极化性: 29.644997 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.91
• LOG S: -2.32
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5