1-cyclopentyl-4-{[methyl({[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl})amino]methyl}pyrrolidin-2-one

• ChemBase编号: 761387
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: N1(C(=O)CC(C1)CN(Cc1oc(Sc2ncccn2)cc1)C)C1CCCC1
• Canonical SMILES: CN(Cc1ccc(o1)Sc1ncccn1)CC1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C20H26N4O2S/c1-23(12-15-11-18(25)24(13-15)16-5-2-3-6-16)14-17-7-8-19(26-17)27-20-21-9-4-10-22-20/h4,7-10,15-16H,2-3,5-6,11-14H2,1H3
• InChIKey: QXJKBFJJDOPQJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{[methyl({[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl})amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{[methyl({[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl})amino]methyl}pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-[(methyl{[5-(pyrimidin-2-ylthio)-2-furyl]methyl}amino)methyl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.38961107
• LogD (pH = 7.4): 1.3595821
• Log P: 2.495402
• 摩尔折射率: 107.1473 cm^3
• 极化性: 41.453575 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.41
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7