2,4-dimethyl-N-{2-[4-(2-methylpropyl)morpholin-2-yl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 782363
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(c(nc(nc1)C)C)C(=O)NCCC1OCCN(C1)CC(C)C
• Canonical SMILES: CC(CN1CCOC(C1)CCNC(=O)c1cnc(nc1C)C)C
• InChI: InChI=1S/C17H28N4O2/c1-12(2)10-21-7-8-23-15(11-21)5-6-18-17(22)16-9-19-14(4)20-13(16)3/h9,12,15H,5-8,10-11H2,1-4H3,(H,18,22)
• InChIKey: IUIGBMGDWHAIKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-{2-[4-(2-methylpropyl)morpholin-2-yl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-{2-[4-(2-methylpropyl)morpholin-2-yl]ethyl}pyrimidine-5-carboxamide
• 别名: N-[2-(4-isobutylmorpholin-2-yl)ethyl]-2,4-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.610079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6892542
• LogD (pH = 7.4): 0.09180977
• Log P: 0.8346456
• 摩尔折射率: 91.2867 cm^3
• 极化性: 34.81781 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 0.88
• LOG S: -2.29
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6