N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2-(methylamino)benzamide

• ChemBase编号: 785202
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: C(=O)(c1c(NC)cccc1)NC(c1c(nc(nc1)c1ccncc1)C)C
• Canonical SMILES: CNc1ccccc1C(=O)NC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C20H21N5O/c1-13-17(12-23-19(24-13)15-8-10-22-11-9-15)14(2)25-20(26)16-6-4-5-7-18(16)21-3/h4-12,14,21H,1-3H3,(H,25,26)
• InChIKey: UACHKXFLDBBTMO-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}-2-(methylamino)benzamide
• IUPAC传统名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2-(methylamino)benzamide
• 别名: 2-(methylamino)-N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.34927
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7177253
• LogD (pH = 7.4): 2.7211864
• Log P: 2.7212307
• 摩尔折射率: 113.7683 cm^3
• 极化性: 38.77231 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.37
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5