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

• ChemBase编号: 422184
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(C(=O)CN(C(=O)Cc2c(nc(nc2C)N)C)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C19H23N5O3/c1-12-14(13(2)22-19(20)21-12)10-17(25)23-8-9-24(18(26)11-23)15-6-4-5-7-16(15)27-3/h4-7H,8-11H2,1-3H3,(H2,20,21,22)
• InChIKey: RQRDSTWPUALVOT-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-(2-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-1-(2-methoxyphenyl)piperazin-2-one
• 别名: 4-[(2-amino-4,6-dimethyl-5-pyrimidinyl)acetyl]-1-(2-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.247829
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.28350794
• LogD (pH = 7.4): -0.114999026
• Log P: -0.11235127
• 摩尔折射率: 101.4469 cm^3
• 极化性: 38.078217 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: 0.94
• LOG S: -2.7
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 4