1-(1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}cyclopentyl)pyrrolidine

• ChemBase编号: 653092
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: N1(C(=O)C2(N3CCCC3)CCCC2)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: O=C(C1(CCCC1)N1CCCC1)N1Cc2c(C1)nc(nc2)c1ccccc1
• InChI: InChI=1S/C22H26N4O/c27-21(22(10-4-5-11-22)26-12-6-7-13-26)25-15-18-14-23-20(24-19(18)16-25)17-8-2-1-3-9-17/h1-3,8-9,14H,4-7,10-13,15-16H2
• InChIKey: DQBJQKCDQIURHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}cyclopentyl)pyrrolidine
• IUPAC传统名: 1-(1-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}cyclopentyl)pyrrolidine
• 别名: 2-phenyl-6-[(1-pyrrolidin-1-ylcyclopentyl)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): 0.075826496
• LogD (pH = 7.4): 1.8248135
• Log P: 3.1346767
• 摩尔折射率: 116.4027 cm^3
• 极化性: 41.464996 Å^3
• 极化表面积: 49.33 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: 2.98
• LOG S: -4.39
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3