N-(3,3-dimethyl-2-oxobutyl)-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase编号: 498766
• 分子式: C12H18N4O2
• 平均质量: 250.29692
• 单一同位素质量: 250.14297584
• SMILES: c1(C(=O)NCC(=O)C(C)(C)C)cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)NCC(=O)C(C)(C)C
• InChI: InChI=1S/C12H18N4O2/c1-12(2,3)9(17)7-14-10(18)8-5-15-11(13-4)16-6-8/h5-6H,7H2,1-4H3,(H,14,18)(H,13,15,16)
• InChIKey: NRBPXDQCECYZIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,3-dimethyl-2-oxobutyl)-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-(3,3-dimethyl-2-oxobutyl)-2-(methylamino)pyrimidine-5-carboxamide
• 别名: N-(3,3-dimethyl-2-oxobutyl)-2-(methylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.686553
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8826651
• LogD (pH = 7.4): 0.8827598
• Log P: 0.88276124
• 摩尔折射率: 70.1753 cm^3
• 极化性: 25.520079 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.15
• LOG S: -2.21
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5