1-[2-(8-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 494943
• 分子式: C15H14N4O3
• 平均质量: 298.29666
• 单一同位素质量: 298.10659033
• SMILES: c1(=O)c2c(ncn1CCn1[nH]c(=O)ccc1=O)c(ccc2)C
• Canonical SMILES: O=c1ccc(=O)n([nH]1)CCn1cnc2c(c1=O)cccc2C
• InChI: InChI=1S/C15H14N4O3/c1-10-3-2-4-11-14(10)16-9-18(15(11)22)7-8-19-13(21)6-5-12(20)17-19/h2-6,9H,7-8H2,1H3,(H,17,20)
• InChIKey: YGKZMAAIDDFHLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(8-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 1-[2-(8-methyl-4-oxoquinazolin-3-yl)ethyl]-2H-pyridazine-3,6-dione
• 别名: 1-[2-(8-methyl-4-oxoquinazolin-3(4H)-yl)ethyl]-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.265031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2969945
• LogD (pH = 7.4): 0.2994671
• Log P: 0.30002978
• 摩尔折射率: 82.4164 cm^3
• 极化性: 29.309715 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.31
• 极化表面积: 89.75 Å^2
• 可自由旋转的化学键: 3