N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)acetamide

• ChemBase编号: 390397
• 分子式: C15H15N7O2
• 平均质量: 325.3253
• 单一同位素质量: 325.12872276
• SMILES: n1n(nnc1c1ccccc1)CC(=O)NCCc1cc(=O)[nH]cn1
• Canonical SMILES: O=C(Cn1nnc(n1)c1ccccc1)NCCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C15H15N7O2/c23-13-8-12(17-10-18-13)6-7-16-14(24)9-22-20-15(19-21-22)11-4-2-1-3-5-11/h1-5,8,10H,6-7,9H2,(H,16,24)(H,17,18,23)
• InChIKey: ODOFLSVWHRGYMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)acetamide
• IUPAC传统名: N-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]-2-(5-phenyl-1,2,3,4-tetrazol-2-yl)acetamide
• 别名: N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-2-(5-phenyl-2H-tetrazol-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.431182
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5912544
• LogD (pH = 7.4): 0.58766145
• Log P: 0.59133726
• 摩尔折射率: 110.2658 cm^3
• 极化性: 32.611416 Å^3
• 极化表面积: 114.16 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: 6
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.4
• 极化表面积: 118.45 Å^2
• 可自由旋转的化学键: 6