2,3,6-trimethyl-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 737839
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c2c(nc(c1C)C)ccc(c2)C)C(=O)NCCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NCCc1nc(C)cc(=O)[nH]1)c(c(n2)C)C
• InChI: InChI=1S/C20H22N4O2/c1-11-5-6-16-15(9-11)19(13(3)14(4)23-16)20(26)21-8-7-17-22-12(2)10-18(25)24-17/h5-6,9-10H,7-8H2,1-4H3,(H,21,26)(H,22,24,25)
• InChIKey: FHFSGZHRMDRQKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,6-trimethyl-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 2,3,6-trimethyl-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]quinoline-4-carboxamide
• 别名: 2,3,6-trimethyl-N-[2-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)ethyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.247035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9813814
• LogD (pH = 7.4): 1.9891608
• Log P: 1.9947603
• 摩尔折射率: 101.9374 cm^3
• 极化性: 38.9248 Å^3
• 极化表面积: 83.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.68
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4