2-(butan-2-ylsulfanyl)-5-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}pyrimidine

• ChemBase编号: 452241
• 分子式: C17H28N4S
• 平均质量: 320.49602
• 单一同位素质量: 320.20346792
• SMILES: N1(CC(N2CCCCC2)C1)Cc1cnc(nc1)SC(CC)C
• Canonical SMILES: CCC(Sc1ncc(cn1)CN1CC(C1)N1CCCCC1)C
• InChI: InChI=1S/C17H28N4S/c1-3-14(2)22-17-18-9-15(10-19-17)11-20-12-16(13-20)21-7-5-4-6-8-21/h9-10,14,16H,3-8,11-13H2,1-2H3
• InChIKey: XPGPCMMIVYBHNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butan-2-ylsulfanyl)-5-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 5-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}-2-(sec-butylsulfanyl)pyrimidine
• 别名: 2-(sec-butylthio)-5-[(3-piperidin-1-ylazetidin-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): 0.33886635
• LogD (pH = 7.4): 2.102185
• Log P: 3.1437376
• 摩尔折射率: 95.622 cm^3
• 极化性: 37.15717 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: 2.05
• LOG S: -2.28
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6