N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 491952
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: n1c(cc(nc1C)CCNC(=O)c1cnc(nc1)Nc1ccccc1)O
• Canonical SMILES: Oc1cc(CCNC(=O)c2cnc(nc2)Nc2ccccc2)nc(n1)C
• InChI: InChI=1S/C18H18N6O2/c1-12-22-15(9-16(25)23-12)7-8-19-17(26)13-10-20-18(21-11-13)24-14-5-3-2-4-6-14/h2-6,9-11H,7-8H2,1H3,(H,19,26)(H,20,21,24)(H,22,23,25)
• InChIKey: JAALFJLBPUHGGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[2-(6-hydroxy-2-methyl-4-pyrimidinyl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.937376
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.9434761
• LogD (pH = 7.4): 1.943482
• Log P: 1.9434944
• 摩尔折射率: 97.5025 cm^3
• 极化性: 35.990856 Å^3
• 极化表面积: 112.92 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: 3
• Log P: -0.48
• LOG S: -2.65
• 极化表面积: 112.92 Å^2
• 可自由旋转的化学键: 6