5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 369494
• 分子式: C15H24N4OS
• 平均质量: 308.44226
• 单一同位素质量: 308.16708241
• SMILES: N1(C(=O)c2cnc(nc2)SC)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1cnc(nc1)SC
• InChI: InChI=1S/C15H24N4OS/c1-5-13-10-18(6-7-19(13)11(2)3)14(20)12-8-16-15(21-4)17-9-12/h8-9,11,13H,5-7,10H2,1-4H3
• InChIKey: WZQJDQNOJBKJBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-2-(methylsulfanyl)pyrimidine
• 别名: 5-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-2-(methylthio)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0088418815
• LogD (pH = 7.4): 1.7083458
• Log P: 2.214331
• 摩尔折射率: 88.4593 cm^3
• 极化性: 33.667168 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.8
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4