3-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2,3-dihydro-1H-inden-1-one

• ChemBase编号: 823482
• 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)C(C)(C)C)C1
• Canonical SMILES: O=C(C1CC(=O)c2c1cccc2)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C20H21N3O2/c1-20(2,3)19-21-9-12-10-23(11-16(12)22-19)18(25)15-8-17(24)14-7-5-4-6-13(14)15/h4-7,9,15H,8,10-11H2,1-3H3
• InChIKey: YEUNYGLIMFUZBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2,3-dihydro-1H-inden-1-one
• IUPAC传统名: 3-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2,3-dihydroinden-1-one
• 别名: 3-[(2-tert-butyl-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): 2.6442363
• LogD (pH = 7.4): 2.6442719
• Log P: 2.6442723
• 摩尔折射率: 95.2173 cm^3
• 极化性: 36.26357 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.95
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 2