4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-methylpiperazin-2-one

• ChemBase编号: 733263
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: c1(N2C(C(=O)NCC2)C)nc(cc(n1)C)C1CCC1
• Canonical SMILES: O=C1NCCN(C1C)c1nc(cc(n1)C)C1CCC1
• InChI: InChI=1S/C14H20N4O/c1-9-8-12(11-4-3-5-11)17-14(16-9)18-7-6-15-13(19)10(18)2/h8,10-11H,3-7H2,1-2H3,(H,15,19)
• InChIKey: UDNAABAIXLPQFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-methylpiperazin-2-one
• 别名: 4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.887846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5723155
• LogD (pH = 7.4): 1.6150528
• Log P: 1.6156266
• 摩尔折射率: 73.6085 cm^3
• 极化性: 27.698969 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.2
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2