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

• ChemBase编号: 389717
• 分子式: C18H30N4S
• 平均质量: 334.5226
• 单一同位素质量: 334.21911798
• SMILES: N1(CC(N2CCCCC2)CC1)Cc1cnc(nc1)SCCCC
• Canonical SMILES: CCCCSc1ncc(cn1)CN1CCC(C1)N1CCCCC1
• InChI: InChI=1S/C18H30N4S/c1-2-3-11-23-18-19-12-16(13-20-18)14-21-10-7-17(15-21)22-8-5-4-6-9-22/h12-13,17H,2-11,14-15H2,1H3
• InChIKey: HINISXNEHLVCPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butylsulfanyl)-5-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(butylsulfanyl)-5-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}pyrimidine
• 别名: 2-(butylthio)-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): -0.036273874
• LogD (pH = 7.4): 1.3497343
• Log P: 3.335469
• 摩尔折射率: 100.6204 cm^3
• 极化性: 39.00109 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.93
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7