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

• ChemBase编号: 769097
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(N2CC(=O)N(Cc3cc(cc(c3)C)C)CC2)c2c(ncn1)CCC2
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)c1ncnc2c1CCC2
• InChI: InChI=1S/C20H24N4O/c1-14-8-15(2)10-16(9-14)11-23-6-7-24(12-19(23)25)20-17-4-3-5-18(17)21-13-22-20/h8-10,13H,3-7,11-12H2,1-2H3
• InChIKey: ZKMLXQLPMHZPPB-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)methyl]piperazin-2-one
• IUPAC传统名: 4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one
• 别名: 4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1-(3,5-dimethylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.463966
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0527465
• LogD (pH = 7.4): 3.3270662
• Log P: 3.3320222
• 摩尔折射率: 100.348 cm^3
• 极化性: 37.12062 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: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.79
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3