2-ethoxy-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyridine-3-carboxamide

• ChemBase编号: 597934
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: C(=O)(c1c(nccc1)OCC)NC(c1c(nc(nc1)c1ccncc1)C)C
• Canonical SMILES: CCOc1ncccc1C(=O)NC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C20H21N5O2/c1-4-27-20-16(6-5-9-22-20)19(26)25-14(3)17-12-23-18(24-13(17)2)15-7-10-21-11-8-15/h5-12,14H,4H2,1-3H3,(H,25,26)
• InChIKey: KHRAQCYOMMCOTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyridine-3-carboxamide
• IUPAC传统名: 2-ethoxy-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyridine-3-carboxamide
• 别名: 2-ethoxy-N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.100745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0581386
• LogD (pH = 7.4): 2.06089
• Log P: 2.060926
• 摩尔折射率: 112.9429 cm^3
• 极化性: 39.256184 Å^3
• 极化表面积: 89.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.21
• 极化表面积: 89.89 Å^2
• 可自由旋转的化学键: 6