4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-(3,5-dimethylphenyl)piperazin-2-one

• ChemBase编号: 568434
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(N2CC(=O)N(c3cc(cc(c3)C)C)CC2)c2c(ncn1)CCC2
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)c1ncnc2c1CCC2
• InChI: InChI=1S/C19H22N4O/c1-13-8-14(2)10-15(9-13)23-7-6-22(11-18(23)24)19-16-4-3-5-17(16)20-12-21-19/h8-10,12H,3-7,11H2,1-2H3
• InChIKey: PVJIYEQPQBMVOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-(3,5-dimethylphenyl)piperazin-2-one
• IUPAC传统名: 4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-(3,5-dimethylphenyl)piperazin-2-one
• 别名: 4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1-(3,5-dimethylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.343133
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9863489
• LogD (pH = 7.4): 3.2605543
• Log P: 3.2655075
• 摩尔折射率: 95.513 cm^3
• 极化性: 35.269833 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.75
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2