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

• ChemBase编号: 784076
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: [nH]1c(nc(cc1=O)C)CCNC(=O)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C14H17N5O2/c1-3-11-16-7-10(8-17-11)14(21)15-5-4-12-18-9(2)6-13(20)19-12/h6-8H,3-5H2,1-2H3,(H,15,21)(H,18,19,20)
• InChIKey: AGSJHQLUXMQFJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.2469845
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.06521719
• LogD (pH = 7.4): 0.059703384
• Log P: 0.06530569
• 摩尔折射率: 79.2578 cm^3
• 极化性: 28.889408 Å^3
• 极化表面积: 96.34 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: 5
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.24
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 5