N-[(4-methoxyphenyl)methyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 857416
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(=O)n(CC(=O)N(Cc2ncccc2)Cc2ccc(cc2)OC)cccn1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)Cn1cccnc1=O)Cc1ccccn1
• InChI: InChI=1S/C20H20N4O3/c1-27-18-8-6-16(7-9-18)13-24(14-17-5-2-3-10-21-17)19(25)15-23-12-4-11-22-20(23)26/h2-12H,13-15H2,1H3
• InChIKey: HBBYFHWCHROECH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-2-(2-oxopyrimidin-1-yl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: N-(4-methoxybenzyl)-2-(2-oxopyrimidin-1(2H)-yl)-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.12826
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8330654
• LogD (pH = 7.4): 0.8505095
• Log P: 0.85073686
• 摩尔折射率: 100.685 cm^3
• 极化性: 38.450912 Å^3
• 极化表面积: 75.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.57
• LOG S: -1.04
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7