N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 663598
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C19H20N6O2/c1-13-10-14(2)25(19(27)23-13)9-8-20-17(26)15-11-21-18(22-12-15)24-16-6-4-3-5-7-16/h3-7,10-12H,8-9H2,1-2H3,(H,20,26)(H,21,22,24)
• InChIKey: TXGIUNVJTXBRFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.754328
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1066506
• LogD (pH = 7.4): 1.1066542
• Log P: 1.1066561
• 摩尔折射率: 103.4317 cm^3
• 极化性: 37.82555 Å^3
• 极化表面积: 99.58 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: 2
• Log P: 0.24
• LOG S: -3.37
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 6