5-[4-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 385321
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c1(nc(nc2c1CCCC2)N)N1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: Nc1nc2CCCCc2c(n1)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H23N7O/c1-22-15(25)10-12(11-19-22)23-6-8-24(9-7-23)16-13-4-2-3-5-14(13)20-17(18)21-16/h10-11H,2-9H2,1H3,(H2,18,20,21)
• InChIKey: UWZOKUDBTJGOKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]-2-methylpyridazin-3-one
• 别名: 5-[4-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 17.690962
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.48864123
• LogD (pH = 7.4): 0.8340259
• Log P: 1.1875436
• 摩尔折射率: 99.783 cm^3
• 极化性: 35.27837 Å^3
• 极化表面积: 90.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.01
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 2