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

• ChemBase编号: 456760
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: N1(C(=O)Cc2c(nc(nc2C)N)C)CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C20H25N5O3/c1-13-17(14(2)23-20(21)22-13)10-18(26)25-9-8-24(19(27)12-25)11-15-4-6-16(28-3)7-5-15/h4-7H,8-12H2,1-3H3,(H2,21,22,23)
• InChIKey: NSCZRHGIGXZOBW-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-[(4-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-[(2-amino-4,6-dimethyl-5-pyrimidinyl)acetyl]-1-(4-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 16.97163
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.21699329
• LogD (pH = 7.4): -0.048484348
• Log P: -0.045836598
• 摩尔折射率: 106.2819 cm^3
• 极化性: 39.92097 Å^3
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.49
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 5