N-cyclohexyl-3-[(5,6-dimethylpyrimidin-4-yl)amino]propanamide

• ChemBase编号: 428415
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(c(ncnc1C)NCCC(=O)NC1CCCCC1)C
• Canonical SMILES: O=C(NC1CCCCC1)CCNc1ncnc(c1C)C
• InChI: InChI=1S/C15H24N4O/c1-11-12(2)17-10-18-15(11)16-9-8-14(20)19-13-6-4-3-5-7-13/h10,13H,3-9H2,1-2H3,(H,19,20)(H,16,17,18)
• InChIKey: IWCZJGOPFSKFSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-[(5,6-dimethylpyrimidin-4-yl)amino]propanamide
• IUPAC传统名: N-cyclohexyl-3-[(5,6-dimethylpyrimidin-4-yl)amino]propanamide
• 别名: N~1~-cyclohexyl-N~3~-(5,6-dimethylpyrimidin-4-yl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.488747
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1438271
• LogD (pH = 7.4): 1.678696
• Log P: 1.6927627
• 摩尔折射率: 81.3794 cm^3
• 极化性: 30.259768 Å^3
• 极化表面积: 66.91 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: 2
• Log P: 2.26
• LOG S: -2.84
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5