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

• ChemBase编号: 445043
• 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)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C20H22N4O2/c1-12-5-6-18-16(9-12)17(11-14(3)22-18)19(25)21-7-8-24-15(4)10-13(2)23-20(24)26/h5-6,9-11H,7-8H2,1-4H3,(H,21,25)
• InChIKey: HMZIMEMJDSWQOD-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]-2,6-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2,6-dimethylquinoline-4-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-2,6-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.206612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7082564
• LogD (pH = 7.4): 1.7138294
• Log P: 1.7139009
• 摩尔折射率: 101.8892 cm^3
• 极化性: 39.00324 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