1-ethyl-3-methyl-4-[2-(methylsulfanyl)pyrimidin-4-yl]piperazin-2-one

• ChemBase编号: 337560
• 分子式: C12H18N4OS
• 平均质量: 266.36252
• 单一同位素质量: 266.12013222
• SMILES: N1(c2nc(ncc2)SC)C(C(=O)N(CC1)CC)C
• Canonical SMILES: CCN1CCN(C(C1=O)C)c1ccnc(n1)SC
• InChI: InChI=1S/C12H18N4OS/c1-4-15-7-8-16(9(2)11(15)17)10-5-6-13-12(14-10)18-3/h5-6,9H,4,7-8H2,1-3H3
• InChIKey: FHEOYTBAOXWDRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-4-[2-(methylsulfanyl)pyrimidin-4-yl]piperazin-2-one
• IUPAC传统名: 1-ethyl-3-methyl-4-[2-(methylsulfanyl)pyrimidin-4-yl]piperazin-2-one
• 别名: 1-ethyl-3-methyl-4-[2-(methylthio)-4-pyrimidinyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.697027
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6732343
• LogD (pH = 7.4): 1.92713
• Log P: 1.9316801
• 摩尔折射率: 75.143 cm^3
• 极化性: 27.976662 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.95
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3