4-[(2-cyclohexylpyrimidin-5-yl)methyl]-N-methyl-N-(2-methylpropyl)morpholine-2-carboxamide

• ChemBase编号: 488099
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: C1(C(=O)N(CC(C)C)C)CN(Cc2cnc(nc2)C2CCCCC2)CCO1
• Canonical SMILES: CC(CN(C(=O)C1OCCN(C1)Cc1cnc(nc1)C1CCCCC1)C)C
• InChI: InChI=1S/C21H34N4O2/c1-16(2)13-24(3)21(26)19-15-25(9-10-27-19)14-17-11-22-20(23-12-17)18-7-5-4-6-8-18/h11-12,16,18-19H,4-10,13-15H2,1-3H3
• InChIKey: UFBHPXGEYNCTEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-cyclohexylpyrimidin-5-yl)methyl]-N-methyl-N-(2-methylpropyl)morpholine-2-carboxamide
• IUPAC传统名: 4-[(2-cyclohexylpyrimidin-5-yl)methyl]-N-methyl-N-(2-methylpropyl)morpholine-2-carboxamide
• 别名: 4-[(2-cyclohexyl-5-pyrimidinyl)methyl]-N-isobutyl-N-methyl-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 17.904676
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2268682
• LogD (pH = 7.4): 2.7585588
• Log P: 2.7720728
• 摩尔折射率: 107.3558 cm^3
• 极化性: 41.734573 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.37
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6