N-ethyl-5-{4-[2-(methylsulfanyl)ethyl]piperazine-1-carbonyl}pyrimidin-2-amine

• ChemBase编号: 680827
• 分子式: C14H23N5OS
• 平均质量: 309.43032
• 单一同位素质量: 309.16233138
• SMILES: C(=O)(N1CCN(CC1)CCSC)c1cnc(nc1)NCC
• Canonical SMILES: CSCCN1CCN(CC1)C(=O)c1cnc(nc1)NCC
• InChI: InChI=1S/C14H23N5OS/c1-3-15-14-16-10-12(11-17-14)13(20)19-6-4-18(5-7-19)8-9-21-2/h10-11H,3-9H2,1-2H3,(H,15,16,17)
• InChIKey: LYQHEUMIPVBCOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{4-[2-(methylsulfanyl)ethyl]piperazine-1-carbonyl}pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-{4-[2-(methylsulfanyl)ethyl]piperazine-1-carbonyl}pyrimidin-2-amine
• 别名: N-ethyl-5-({4-[2-(methylthio)ethyl]piperazin-1-yl}carbonyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.320187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.89422226
• LogD (pH = 7.4): 0.38216078
• Log P: 0.4955887
• 摩尔折射率: 89.6585 cm^3
• 极化性: 32.95885 Å^3
• 极化表面积: 61.36 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: 1
• Log P: -0.26
• LOG S: -2.54
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6