1-cyclopentyl-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-one

• ChemBase编号: 673923
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: N1(C(=O)CN(Cc2cnc(nc2)SC)CC1)C1CCCC1
• Canonical SMILES: CSc1ncc(cn1)CN1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C15H22N4OS/c1-21-15-16-8-12(9-17-15)10-18-6-7-19(14(20)11-18)13-4-2-3-5-13/h8-9,13H,2-7,10-11H2,1H3
• InChIKey: OAZAUKQPRHIFMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-one
• 别名: 1-cyclopentyl-4-{[2-(methylthio)pyrimidin-5-yl]methyl}piperazin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5105492
• LogD (pH = 7.4): 1.5984609
• Log P: 1.5997051
• 摩尔折射率: 86.1143 cm^3
• 极化性: 33.148983 Å^3
• 极化表面积: 49.33 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: 1.12
• LOG S: -2.39
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4