N-methyl-6-oxo-N-[(4-phenoxyphenyl)methyl]-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 429663
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: c1(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)C)c(=O)[nH]cnc1
• Canonical SMILES: CN(C(=O)c1cnc[nH]c1=O)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C19H17N3O3/c1-22(19(24)17-11-20-13-21-18(17)23)12-14-7-9-16(10-8-14)25-15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H,20,21,23)
• InChIKey: QGGBPZMDJQUBPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-oxo-N-[(4-phenoxyphenyl)methyl]-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-4-oxo-N-[(4-phenoxyphenyl)methyl]-3H-pyrimidine-5-carboxamide
• 别名: N-methyl-6-oxo-N-(4-phenoxybenzyl)-1,6-dihydro-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.153483
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8945417
• LogD (pH = 7.4): 1.8879086
• Log P: 1.8946302
• 摩尔折射率: 93.4025 cm^3
• 极化性: 35.718483 Å^3
• 极化表面积: 71.0 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: 1
• Log P: 1.35
• LOG S: -2.8
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5