N-(1-ethoxy-2-methylpropan-2-yl)-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide

• ChemBase编号: 771412
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: C(=O)(c1cnc(nc1)NC(C)C)NC(COCC)(C)C
• Canonical SMILES: CCOCC(NC(=O)c1cnc(nc1)NC(C)C)(C)C
• InChI: InChI=1S/C14H24N4O2/c1-6-20-9-14(4,5)18-12(19)11-7-15-13(16-8-11)17-10(2)3/h7-8,10H,6,9H2,1-5H3,(H,18,19)(H,15,16,17)
• InChIKey: XSEDDZGITUJLBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethoxy-2-methylpropan-2-yl)-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC传统名: N-(1-ethoxy-2-methylpropan-2-yl)-2-(isopropylamino)pyrimidine-5-carboxamide
• 别名: N-(2-ethoxy-1,1-dimethylethyl)-2-(isopropylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.873096
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0559001
• LogD (pH = 7.4): 1.0559819
• Log P: 1.0559831
• 摩尔折射率: 80.8537 cm^3
• 极化性: 29.799702 Å^3
• 极化表面积: 76.14 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: 0.98
• LOG S: -2.08
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7