(1R,2S)-N1-butyl-N2-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]cyclohexane-1,2-dicarboxamide

• ChemBase编号: 690909
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: n1c(cc(nc1C)CNC(=O)[C@@H]1[C@H](C(=O)NCCCC)CCCC1)O
• Canonical SMILES: CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCc1cc(O)nc(n1)C
• InChI: InChI=1S/C18H28N4O3/c1-3-4-9-19-17(24)14-7-5-6-8-15(14)18(25)20-11-13-10-16(23)22-12(2)21-13/h10,14-15H,3-9,11H2,1-2H3,(H,19,24)(H,20,25)(H,21,22,23)/t14-,15+/m1/s1
• InChIKey: DKJWKAICWFCFPL-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-N1-butyl-N2-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]cyclohexane-1,2-dicarboxamide
• IUPAC传统名: (1R,2S)-N1-butyl-N2-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]cyclohexane-1,2-dicarboxamide
• 别名: (1R*,2S*)-N-butyl-N'-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-1,2-cyclohexanedicarboxamide

理论计算性质

JChem

• Acid pKa: 11.955146
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.015731
• LogD (pH = 7.4): 2.0157266
• Log P: 2.0157385
• 摩尔折射率: 95.0707 cm^3
• 极化性: 36.569164 Å^3
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.57
• LOG S: -2.56
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 7