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

• ChemBase编号: 625383
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(ncc(CN2CC(=O)N(Cc3cc(ccc3)C)CC2)cn1)N1CCCC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1=O)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C21H27N5O/c1-17-5-4-6-18(11-17)15-26-10-9-24(16-20(26)27)14-19-12-22-21(23-13-19)25-7-2-3-8-25/h4-6,11-13H,2-3,7-10,14-16H2,1H3
• InChIKey: IXBDGLOXOYYXIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1613874
• LogD (pH = 7.4): 2.365193
• Log P: 2.368522
• 摩尔折射率: 108.5656 cm^3
• 极化性: 40.723286 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.85
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5