N-({1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)cyclohexanecarboxamide

• ChemBase编号: 622827
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: n1c(cc(nc1C)CN1CC(=CCC1)CNC(=O)C1CCCCC1)O
• Canonical SMILES: O=C(C1CCCCC1)NCC1=CCCN(C1)Cc1cc(O)nc(n1)C
• InChI: InChI=1S/C19H28N4O2/c1-14-21-17(10-18(24)22-14)13-23-9-5-6-15(12-23)11-20-19(25)16-7-3-2-4-8-16/h6,10,16H,2-5,7-9,11-13H2,1H3,(H,20,25)(H,21,22,24)
• InChIKey: JNEDYBXSSUTUAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)cyclohexanecarboxamide
• IUPAC传统名: N-({1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)cyclohexanecarboxamide
• 别名: N-({1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.959719
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6692369
• LogD (pH = 7.4): 2.3351736
• Log P: 2.3558187
• 摩尔折射率: 99.1264 cm^3
• 极化性: 37.72772 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.25
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5