4-[6-(dimethylamino)pyrazin-2-yl]-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one

• ChemBase编号: 787772
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c(N2CC(=O)N(Cc3cc(c(cc3)C)C)CC2)cncc1N(C)C
• Canonical SMILES: O=C1CN(CCN1Cc1ccc(c(c1)C)C)c1cncc(n1)N(C)C
• InChI: InChI=1S/C19H25N5O/c1-14-5-6-16(9-15(14)2)12-24-8-7-23(13-19(24)25)18-11-20-10-17(21-18)22(3)4/h5-6,9-11H,7-8,12-13H2,1-4H3
• InChIKey: BIRAIDMMPBHERK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(dimethylamino)pyrazin-2-yl]-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[6-(dimethylamino)pyrazin-2-yl]-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• 别名: 4-[6-(dimethylamino)-2-pyrazinyl]-1-(3,4-dimethylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.462383
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6386335
• LogD (pH = 7.4): 2.6410565
• Log P: 2.6410875
• 摩尔折射率: 101.6546 cm^3
• 极化性: 37.30455 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.23
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4