1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-cyclopentyl-2-phenylethan-1-one

• ChemBase编号: 758122
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: N1(C(=O)C(c2ccccc2)C2CCCC2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(C(c1ccccc1)C1CCCC1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C23H29N3O/c1-23(2,3)22-24-13-18-14-26(15-19(18)25-22)21(27)20(17-11-7-8-12-17)16-9-5-4-6-10-16/h4-6,9-10,13,17,20H,7-8,11-12,14-15H2,1-3H3
• InChIKey: ZHNDJFUQMNORHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-cyclopentyl-2-phenylethan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-cyclopentyl-2-phenylethanone
• 别名: 2-tert-butyl-6-[cyclopentyl(phenyl)acetyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.9329815
• LogD (pH = 7.4): 4.933017
• Log P: 4.9330173
• 摩尔折射率: 107.7412 cm^3
• 极化性: 41.745686 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.66
• LOG S: -4.98
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4