3-butyl-1-methyl-4-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperazin-2-one

• ChemBase编号: 717048
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: N1(C(=O)c2cnc(nc2)SC)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1cnc(nc1)SC
• InChI: InChI=1S/C15H22N4O2S/c1-4-5-6-12-14(21)18(2)7-8-19(12)13(20)11-9-16-15(22-3)17-10-11/h9-10,12H,4-8H2,1-3H3
• InChIKey: QOGNUMCICFLSBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-methyl-4-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperazin-2-one
• IUPAC传统名: 3-butyl-1-methyl-4-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperazin-2-one
• 别名: 3-butyl-1-methyl-4-{[2-(methylthio)-5-pyrimidinyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.088915
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.58202
• LogD (pH = 7.4): 1.5820229
• Log P: 1.5820229
• 摩尔折射率: 88.2501 cm^3
• 极化性: 33.380077 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.23
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5