N-cyclopentyl-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-oxobutanamide

• ChemBase编号: 494535
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)CCC(=O)NC2CCCC2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1Cc2c(C1)cnc(n2)CC(C)C
• InChI: InChI=1S/C19H28N4O2/c1-13(2)9-17-20-10-14-11-23(12-16(14)22-17)19(25)8-7-18(24)21-15-5-3-4-6-15/h10,13,15H,3-9,11-12H2,1-2H3,(H,21,24)
• InChIKey: ITEUTDGIEROJKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-oxobutanamide
• IUPAC传统名: N-cyclopentyl-4-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-oxobutanamide
• 别名: N-cyclopentyl-4-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.020558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6087239
• LogD (pH = 7.4): 1.6087904
• Log P: 1.6087914
• 摩尔折射率: 95.9949 cm^3
• 极化性: 37.049236 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.39
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6