2-(propylsulfanyl)-5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}pyrimidine

• ChemBase编号: 491187
• 分子式: C17H22N4S
• 平均质量: 314.44838
• 单一同位素质量: 314.15651772
• SMILES: N1(C(c2ncccc2)CCC1)Cc1cnc(nc1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C17H22N4S/c1-2-10-22-17-19-11-14(12-20-17)13-21-9-5-7-16(21)15-6-3-4-8-18-15/h3-4,6,8,11-12,16H,2,5,7,9-10,13H2,1H3
• InChIKey: QLOVAXVZVZOPCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propylsulfanyl)-5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(propylsulfanyl)-5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}pyrimidine
• 别名: 2-(propylthio)-5-[(2-pyridin-2-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): 2.3532295
• LogD (pH = 7.4): 3.2406926
• Log P: 3.279714
• 摩尔折射率: 92.5115 cm^3
• 极化性: 35.842514 Å^3
• 极化表面积: 41.91 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: 1.99
• LOG S: -0.89
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 6