4-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-1-(3-methoxyphenyl)-5-methylpiperazin-2-one

• ChemBase编号: 739888
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: N1(C(=O)CN(C(=O)Cc2c(nc(nc2C)N)C)C(C1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CC(C)N(CC1=O)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C20H25N5O3/c1-12-10-25(15-6-5-7-16(8-15)28-4)19(27)11-24(12)18(26)9-17-13(2)22-20(21)23-14(17)3/h5-8,12H,9-11H2,1-4H3,(H2,21,22,23)
• InChIKey: FDNNZSLMFZLCCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-1-(3-methoxyphenyl)-5-methylpiperazin-2-one
• IUPAC传统名: 4-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-1-(3-methoxyphenyl)-5-methylpiperazin-2-one
• 别名: 4-[(2-amino-4,6-dimethyl-5-pyrimidinyl)acetyl]-1-(3-methoxyphenyl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.277092
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.1330674
• LogD (pH = 7.4): 0.30157602
• Log P: 0.30422375
• 摩尔折射率: 105.8657 cm^3
• 极化性: 39.911774 Å^3
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.07
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 4