N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 613895
• 分子式: C16H14N6O2
• 平均质量: 322.32136
• 单一同位素质量: 322.11782372
• SMILES: c1c(=O)[nH]cnc1CNC(=O)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C16H14N6O2/c23-14-6-13(20-10-21-14)9-17-15(24)11-7-18-16(19-8-11)22-12-4-2-1-3-5-12/h1-8,10H,9H2,(H,17,24)(H,18,19,22)(H,20,21,23)
• InChIKey: IBYYPIQRDUNLFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(6-oxo-1H-pyrimidin-4-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• 摩尔折射率: 89.0903 cm^3
• 极化性: 32.321217 Å^3
• 极化表面积: 108.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.422101
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.35866567
• LogD (pH = 7.4): 0.35508296
• Log P: 0.35872075

Provided by Chembridge

• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3
• Log P: 0.66
• LOG S: -2.12