N-methyl-2-(pyridin-4-yl)-N-[1-(pyrimidin-4-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 455634
• 分子式: C22H19N5O
• 平均质量: 369.41916
• 单一同位素质量: 369.15896025
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ccncc1)N(C(c1ncncc1)C)C
• Canonical SMILES: CC(N(C(=O)c1cc(nc2c1cccc2)c1ccncc1)C)c1ccncn1
• InChI: InChI=1S/C22H19N5O/c1-15(19-9-12-24-14-25-19)27(2)22(28)18-13-21(16-7-10-23-11-8-16)26-20-6-4-3-5-17(18)20/h3-15H,1-2H3
• InChIKey: UDYIHRAMXQJLOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(pyridin-4-yl)-N-[1-(pyrimidin-4-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: N-methyl-2-(pyridin-4-yl)-N-[1-(pyrimidin-4-yl)ethyl]quinoline-4-carboxamide
• 别名: N-methyl-2-(4-pyridinyl)-N-[1-(4-pyrimidinyl)ethyl]-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6769378
• LogD (pH = 7.4): 2.6952553
• Log P: 2.6954951
• 摩尔折射率: 106.707 cm^3
• 极化性: 43.212296 Å^3
• 极化表面积: 71.87 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: 5
• 质子供体: 0
• Log P: 0.53
• LOG S: -2.35
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4