2-(benzylsulfanyl)-5-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}pyrimidine

• ChemBase编号: 330656
• 分子式: C21H28N4S
• 平均质量: 368.53882
• 单一同位素质量: 368.20346792
• SMILES: c1(ncc(CN2CC(N3CCCCC3)CC2)cn1)SCc1ccccc1
• Canonical SMILES: C1CCN(CC1)C1CCN(C1)Cc1cnc(nc1)SCc1ccccc1
• InChI: InChI=1S/C21H28N4S/c1-3-7-18(8-4-1)17-26-21-22-13-19(14-23-21)15-24-12-9-20(16-24)25-10-5-2-6-11-25/h1,3-4,7-8,13-14,20H,2,5-6,9-12,15-17H2
• InChIKey: SKMKRDTUANOSDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzylsulfanyl)-5-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(benzylsulfanyl)-5-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}pyrimidine
• 别名: 2-(benzylthio)-5-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.36476564
• LogD (pH = 7.4): 1.7513697
• Log P: 3.736043
• 摩尔折射率: 111.3594 cm^3
• 极化性: 43.085403 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.33
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6