1-(3,5-dimethylphenyl)-4-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperazin-2-one

• ChemBase编号: 538697
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: N1(C(=O)CN(Cc2cnc(nc2)N2CCCC2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C21H27N5O/c1-16-9-17(2)11-19(10-16)26-8-7-24(15-20(26)27)14-18-12-22-21(23-13-18)25-5-3-4-6-25/h9-13H,3-8,14-15H2,1-2H3
• InChIKey: RECYPBPNVZPLQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-{[2-(1-pyrrolidinyl)-5-pyrimidinyl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.532238
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6525517
• LogD (pH = 7.4): 2.8129475
• Log P: 2.8154287
• 摩尔折射率: 108.7718 cm^3
• 极化性: 40.6361 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.29
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4