4-(4-cyclobutyl-6-methylpyrimidin-2-yl)piperazin-2-one

• ChemBase编号: 346336
• 分子式: C13H18N4O
• 平均质量: 246.30822
• 单一同位素质量: 246.14806122
• SMILES: c1(nc(cc(n1)C)C1CCC1)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)c1nc(cc(n1)C)C1CCC1
• InChI: InChI=1S/C13H18N4O/c1-9-7-11(10-3-2-4-10)16-13(15-9)17-6-5-14-12(18)8-17/h7,10H,2-6,8H2,1H3,(H,14,18)
• InChIKey: YPNSCPGUZAKBFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.862562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0003401
• LogD (pH = 7.4): 1.0462437
• Log P: 1.0468624
• 摩尔折射率: 69.1146 cm^3
• 极化性: 25.862806 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: 0.8
• LOG S: -1.68
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2