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

• ChemBase编号: 485230
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: N1(C(=O)C2(N3CCCC3)CCCC2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)C1(CCCC1)N1CCCC1)C
• InChI: InChI=1S/C20H30N4O/c1-15(2)11-18-21-12-16-13-23(14-17(16)22-18)19(25)20(7-3-4-8-20)24-9-5-6-10-24/h12,15H,3-11,13-14H2,1-2H3
• InChIKey: PIJWBQFHQLBQRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]cyclopentyl}pyrrolidine
• IUPAC传统名: 1-{1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]cyclopentyl}pyrrolidine
• 别名: 2-isobutyl-6-[(1-pyrrolidin-1-ylcyclopentyl)carbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.42
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.3967475
• LogD (pH = 7.4): 1.3504469
• Log P: 2.668477
• 摩尔折射率: 99.3925 cm^3
• 极化性: 38.467525 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4