N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 665626
• 分子式: C15H14N6O2
• 平均质量: 310.31066
• 单一同位素质量: 310.11782372
• SMILES: c1(=O)n(CC(=O)NCc2c(n3cncc3)nccc2)cccn1
• Canonical SMILES: O=C(Cn1cccnc1=O)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C15H14N6O2/c22-13(10-20-7-2-5-18-15(20)23)19-9-12-3-1-4-17-14(12)21-8-6-16-11-21/h1-8,11H,9-10H2,(H,19,22)
• InChIKey: QMXDLHIDOZSFAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.795181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1146115
• LogD (pH = 7.4): -0.68746126
• Log P: -0.6635909
• 摩尔折射率: 93.4966 cm^3
• 极化性: 30.956535 Å^3
• 极化表面积: 92.48 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: 5
• 质子供体: 1
• Log P: -1.7
• LOG S: -1.32
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 5