2-tert-butyl-6-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 619499
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)c2cc3c(cc2OC)CCC3)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C21H25N3O2/c1-21(2,3)20-22-10-15-11-24(12-17(15)23-20)19(25)16-8-13-6-5-7-14(13)9-18(16)26-4/h8-10H,5-7,11-12H2,1-4H3
• InChIKey: YQRKCTFHKWMXMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-6-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-tert-butyl-6-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-tert-butyl-6-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)carbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9749527
• LogD (pH = 7.4): 3.974988
• Log P: 3.9749885
• 摩尔折射率: 101.9103 cm^3
• 极化性: 38.3594 Å^3
• 极化表面积: 55.32 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: 2.18
• LOG S: -3.62
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3