3-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-2,3-dihydro-1H-inden-1-one

• ChemBase编号: 496269
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: N1(C(=O)C2c3c(C(=O)C2)cccc3)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)C1CC(=O)c2c1cccc2)C
• InChI: InChI=1S/C20H21N3O2/c1-12(2)7-19-21-9-13-10-23(11-17(13)22-19)20(25)16-8-18(24)15-6-4-3-5-14(15)16/h3-6,9,12,16H,7-8,10-11H2,1-2H3
• InChIKey: SDWNNVWPBRSBFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-2,3-dihydro-1H-inden-1-one
• IUPAC传统名: 3-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-2,3-dihydroinden-1-one
• 别名: 3-[(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]indan-1-one

理论计算性质

JChem

• Acid pKa: 14.310431
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2457993
• LogD (pH = 7.4): 2.2458656
• Log P: 2.2458665
• 摩尔折射率: 95.2914 cm^3
• 极化性: 36.264236 Å^3
• 极化表面积: 63.16 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: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.11
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 3