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

• ChemBase编号: 356874
• 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)C(C)(C)C)C1
• Canonical SMILES: Cc1ccc(=O)n(n1)CC(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C17H21N5O2/c1-11-5-6-14(23)22(20-11)10-15(24)21-8-12-7-18-16(17(2,3)4)19-13(12)9-21/h5-7H,8-10H2,1-4H3
• InChIKey: ALMHTUZVTVFFLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-6-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-(2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-6-methylpyridazin-3-one
• 别名: 2-[2-(2-tert-butyl-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: 15.507712
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.257025
• LogD (pH = 7.4): 1.2570606
• Log P: 1.2570611
• 摩尔折射率: 90.6704 cm^3
• 极化性: 33.869915 Å^3
• 极化表面积: 78.76 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: 5
• 质子供体: 0
• Log P: -0.9
• LOG S: -2.13
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 3