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

• ChemBase编号: 679641
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: n1c(cc(nc1C)CNC(=O)c1cnc(nc1)Nc1ccccc1)O
• Canonical SMILES: Oc1cc(CNC(=O)c2cnc(nc2)Nc2ccccc2)nc(n1)C
• InChI: InChI=1S/C17H16N6O2/c1-11-21-14(7-15(24)22-11)10-18-16(25)12-8-19-17(20-9-12)23-13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,18,25)(H,19,20,23)(H,21,22,24)
• InChIKey: MPDHISIIIPPJIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.889313
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.7527016
• LogD (pH = 7.4): 1.7527003
• Log P: 1.7527142
• 摩尔折射率: 92.8031 cm^3
• 极化性: 34.15454 Å^3
• 极化表面积: 112.92 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: 6
• 质子供体: 3
• Log P: -0.41
• LOG S: -2.61
• 极化表面积: 112.92 Å^2
• 可自由旋转的化学键: 5