(1R,2S)-N1-butyl-N2-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]cyclohexane-1,2-dicarboxamide

• ChemBase编号: 544204
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(nc(cc(n1)C)C)CCNC(=O)[C@@H]1[C@H](C(=O)NCCCC)CCCC1
• Canonical SMILES: CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C20H32N4O2/c1-4-5-11-21-19(25)16-8-6-7-9-17(16)20(26)22-12-10-18-23-14(2)13-15(3)24-18/h13,16-17H,4-12H2,1-3H3,(H,21,25)(H,22,26)/t16-,17+/m1/s1
• InChIKey: NWFGBGQKRMPJCH-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.205653
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0595603
• LogD (pH = 7.4): 2.0603125
• Log P: 2.060322
• 摩尔折射率: 102.0672 cm^3
• 极化性: 39.54005 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.25
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 8