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

• ChemBase编号: 704374
• 分子式: C18H15ClN6O2
• 平均质量: 382.8037
• 单一同位素质量: 382.09450143
• SMILES: c12c(nc(nc1c1ccccc1)N)CN(C(=O)Cn1nc(ccc1=O)Cl)C2
• Canonical SMILES: Nc1nc2CN(Cc2c(n1)c1ccccc1)C(=O)Cn1nc(Cl)ccc1=O
• InChI: InChI=1S/C18H15ClN6O2/c19-14-6-7-15(26)25(23-14)10-16(27)24-8-12-13(9-24)21-18(20)22-17(12)11-4-2-1-3-5-11/h1-7H,8-10H2,(H2,20,21,22)
• InChIKey: PPXGHYIDTOEAOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{2-amino-4-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-6-chloro-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-(2-{2-amino-4-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-6-chloropyridazin-3-one
• 别名: 2-[2-(2-amino-4-phenyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-6-chloropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.447932
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9961702
• LogD (pH = 7.4): 0.99762124
• Log P: 0.9976398
• 摩尔折射率: 102.0616 cm^3
• 极化性: 38.66872 Å^3
• 极化表面积: 104.78 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: 1
• Log P: 0.62
• LOG S: -2.52
• 极化表面积: 107.0 Å^2
• 可自由旋转的化学键: 3