6-methyl-2-{2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 463063
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1(nc(ccc1=O)C)CC(=O)N1Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Cn1nc(C)ccc1=O)C
• InChI: InChI=1S/C17H21N5O2/c1-11(2)6-15-18-7-13-8-21(9-14(13)19-15)17(24)10-22-16(23)5-4-12(3)20-22/h4-5,7,11H,6,8-10H2,1-3H3
• InChIKey: BNJQXSCKZOLPGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-methyl-2-{2-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl}pyridazin-3-one
• 别名: 2-[2-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-6-methylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.507713
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.85858774
• LogD (pH = 7.4): 0.8586546
• Log P: 0.85865545
• 摩尔折射率: 90.7445 cm^3
• 极化性: 33.870567 Å^3
• 极化表面积: 78.76 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: 5
• 质子供体: 0
• Log P: -0.72
• LOG S: -2.28
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 4