5-{4-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 509385
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c1(nc(nc(c1CC=C)C)N)N1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: C=CCc1c(C)nc(nc1N1CCN(CC1)c1cnn(c(=O)c1)C)N
• InChI: InChI=1S/C17H23N7O/c1-4-5-14-12(2)20-17(18)21-16(14)24-8-6-23(7-9-24)13-10-15(25)22(3)19-11-13/h4,10-11H,1,5-9H2,2-3H3,(H2,18,20,21)
• InChIKey: UVCYOCOMOIVOEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{4-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]piperazin-1-yl}-2-methylpyridazin-3-one
• 别名: 5-[4-(5-allyl-2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 16.982374
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7008637
• LogD (pH = 7.4): 0.53785205
• Log P: 1.0913143
• 摩尔折射率: 101.6034 cm^3
• 极化性: 35.826054 Å^3
• 极化表面积: 90.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -1.99
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 4