N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-4-oxo-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 602557
• 分子式: C22H19N5O2
• 平均质量: 385.41856
• 单一同位素质量: 385.15387487
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)NC(c1c(nc(nc1)c1ccncc1)C)C
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NC(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C22H19N5O2/c1-13-17(12-24-21(25-13)15-7-9-23-10-8-15)14(2)26-22(29)19-11-20(28)16-5-3-4-6-18(16)27-19/h3-12,14H,1-2H3,(H,26,29)(H,27,28)
• InChIKey: MYTOEDGXTTXFAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-4-oxo-1H-quinoline-2-carboxamide
• 别名: N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.329549
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5860305
• LogD (pH = 7.4): 2.5428207
• Log P: 2.5893812
• 摩尔折射率: 122.5843 cm^3
• 极化性: 41.74634 Å^3
• 极化表面积: 96.87 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: 2
• Log P: 2.91
• LOG S: -4.5
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 4