N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2,8-dimethylquinoline-4-carboxamide

• ChemBase编号: 461247
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C20H22N4O2/c1-12-6-5-7-16-17(11-14(3)22-18(12)16)19(25)21-8-9-24-15(4)10-13(2)23-20(24)26/h5-7,10-11H,8-9H2,1-4H3,(H,21,25)
• InChIKey: QDAGGTVQAXUFSD-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]-2,8-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2,8-dimethylquinoline-4-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-2,8-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.253653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7096459
• LogD (pH = 7.4): 1.713847
• Log P: 1.7139009
• 摩尔折射率: 101.8892 cm^3
• 极化性: 39.004707 Å^3
• 极化表面积: 74.66 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: 1
• Log P: 2.75
• LOG S: -4.11
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4