N,N-diethyl-7,8-dimethyl-2-(pyrimidin-5-yl)quinoline-4-carboxamide

• ChemBase编号: 651664
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(C(=O)N(CC)CC)c2c(nc(c1)c1cncnc1)c(c(cc2)C)C
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1ccc(c2C)C)c1cncnc1)CC
• InChI: InChI=1S/C20H22N4O/c1-5-24(6-2)20(25)17-9-18(15-10-21-12-22-11-15)23-19-14(4)13(3)7-8-16(17)19/h7-12H,5-6H2,1-4H3
• InChIKey: QRXDEOXNMNXILA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-7,8-dimethyl-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC传统名: N,N-diethyl-7,8-dimethyl-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• 别名: N,N-diethyl-7,8-dimethyl-2-pyrimidin-5-ylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2788365
• LogD (pH = 7.4): 3.278916
• Log P: 3.2789168
• 摩尔折射率: 99.8592 cm^3
• 极化性: 39.900032 Å^3
• 极化表面积: 58.98 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: 0
• Log P: 2.63
• LOG S: -3.88
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4