1-methyl-4-(4-methylpyrimidine-5-carbonyl)-3-(propan-2-yl)piperazin-2-one

• ChemBase编号: 548413
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: N1(C(=O)c2c(ncnc2)C)C(C(=O)N(CC1)C)C(C)C
• Canonical SMILES: CC(C1C(=O)N(C)CCN1C(=O)c1cncnc1C)C
• InChI: InChI=1S/C14H20N4O2/c1-9(2)12-14(20)17(4)5-6-18(12)13(19)11-7-15-8-16-10(11)3/h7-9,12H,5-6H2,1-4H3
• InChIKey: XGXMCZOJRBFMCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(4-methylpyrimidine-5-carbonyl)-3-(propan-2-yl)piperazin-2-one
• IUPAC传统名: 3-isopropyl-1-methyl-4-(4-methylpyrimidine-5-carbonyl)piperazin-2-one
• 别名: 3-isopropyl-1-methyl-4-[(4-methylpyrimidin-5-yl)carbonyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.766628
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1177966
• LogD (pH = 7.4): -0.11777488
• Log P: -0.117774606
• 摩尔折射率: 75.4063 cm^3
• 极化性: 28.390509 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: -0.81
• LOG S: -1.83
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2