N-cyclohexyl-3-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}propanamide

• ChemBase编号: 393982
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nc(cc(n1)C)NCCC(=O)NC1CCCCC1)c1c(O)cccc1
• Canonical SMILES: O=C(NC1CCCCC1)CCNc1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C20H26N4O2/c1-14-13-18(24-20(22-14)16-9-5-6-10-17(16)25)21-12-11-19(26)23-15-7-3-2-4-8-15/h5-6,9-10,13,15,25H,2-4,7-8,11-12H2,1H3,(H,23,26)(H,21,22,24)
• InChIKey: UDXNBUNERZEKJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3
• Log P: 3.21
• LOG S: -2.68

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 7.358748
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.989149
• LogD (pH = 7.4): 2.986297
• Log P: 3.1676466
• 摩尔折射率: 113.7302 cm^3
• 极化性: 39.3726 Å^3
• 极化表面积: 87.14 Å^2