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

• ChemBase编号: 514266
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C(=O)([C@@H]1[C@H](C(=O)NCCCC)CCCC1)NCc1nc(cc(n1)C)C
• Canonical SMILES: CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C19H30N4O2/c1-4-5-10-20-18(24)15-8-6-7-9-16(15)19(25)21-12-17-22-13(2)11-14(3)23-17/h11,15-16H,4-10,12H2,1-3H3,(H,20,24)(H,21,25)/t15-,16+/m1/s1
• InChIKey: FCTMNMDQHYOSJR-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.345936
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8692391
• LogD (pH = 7.4): 1.8695375
• Log P: 1.8695418
• 摩尔折射率: 97.3678 cm^3
• 极化性: 37.700176 Å^3
• 极化表面积: 83.98 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: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -3.01
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 7