2,6-dimethyl-N-[2-(4-phenylpyrimidin-2-yl)ethyl]pyrimidine-4-carboxamide

• ChemBase编号: 377284
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: n1c(C(=O)NCCc2nc(c3ccccc3)ccn2)cc(nc1C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C19H19N5O/c1-13-12-17(23-14(2)22-13)19(25)21-11-9-18-20-10-8-16(24-18)15-6-4-3-5-7-15/h3-8,10,12H,9,11H2,1-2H3,(H,21,25)
• InChIKey: ZFPYZLPADPIXDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[2-(4-phenylpyrimidin-2-yl)ethyl]pyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[2-(4-phenylpyrimidin-2-yl)ethyl]pyrimidine-4-carboxamide
• 别名: 2,6-dimethyl-N-[2-(4-phenylpyrimidin-2-yl)ethyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.109693
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6611989
• LogD (pH = 7.4): 2.661362
• Log P: 2.661364
• 摩尔折射率: 95.7925 cm^3
• 极化性: 37.348022 Å^3
• 极化表面积: 80.66 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: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.69
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 5