N,N-dimethyl-2-[2-(2-methylpropyl)pyrimidin-5-yl]quinoline-4-carboxamide

• ChemBase编号: 459993
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(C(=O)N(C)C)cc(nc2c1cccc2)c1cnc(nc1)CC(C)C
• Canonical SMILES: CC(Cc1ncc(cn1)c1nc2ccccc2c(c1)C(=O)N(C)C)C
• InChI: InChI=1S/C20H22N4O/c1-13(2)9-19-21-11-14(12-22-19)18-10-16(20(25)24(3)4)15-7-5-6-8-17(15)23-18/h5-8,10-13H,9H2,1-4H3
• InChIKey: LNCISWBVGYRACU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[2-(2-methylpropyl)pyrimidin-5-yl]quinoline-4-carboxamide
• IUPAC传统名: N,N-dimethyl-2-[2-(2-methylpropyl)pyrimidin-5-yl]quinoline-4-carboxamide
• 别名: 2-(2-isobutylpyrimidin-5-yl)-N,N-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3789024
• LogD (pH = 7.4): 3.3789911
• Log P: 3.3789923
• 摩尔折射率: 98.6805 cm^3
• 极化性: 39.981087 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: 2.58
• LOG S: -3.84
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4