N-[(4-hydroxyphenyl)methyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 514100
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(=O)n(CC(=O)N(Cc2cnccc2)Cc2ccc(cc2)O)cccn1
• Canonical SMILES: Oc1ccc(cc1)CN(C(=O)Cn1cccnc1=O)Cc1cccnc1
• InChI: InChI=1S/C19H18N4O3/c24-17-6-4-15(5-7-17)12-23(13-16-3-1-8-20-11-16)18(25)14-22-10-2-9-21-19(22)26/h1-11,24H,12-14H2
• InChIKey: SQHNQGIZNZWVOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyphenyl)methyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-[(4-hydroxyphenyl)methyl]-2-(2-oxopyrimidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-(4-hydroxybenzyl)-2-(2-oxopyrimidin-1(2H)-yl)-N-(pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.488856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.551065
• LogD (pH = 7.4): 0.6188569
• Log P: 0.62337095
• 摩尔折射率: 96.7249 cm^3
• 极化性: 36.541637 Å^3
• 极化表面积: 86.1 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: 5
• 质子供体: 1
• Log P: -0.08
• LOG S: -1.12
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6