1-[(3,4-dimethylphenyl)methyl]-4-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperazin-2-one

• ChemBase编号: 755684
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: N1(C(=O)c2cnc(nc2)SC)CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H22N4O2S/c1-13-4-5-15(8-14(13)2)11-22-6-7-23(12-17(22)24)18(25)16-9-20-19(26-3)21-10-16/h4-5,8-10H,6-7,11-12H2,1-3H3
• InChIKey: JEKBZEGGUNCBIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethylphenyl)methyl]-4-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperazin-2-one
• IUPAC传统名: 1-[(3,4-dimethylphenyl)methyl]-4-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperazin-2-one
• 别名: 1-(3,4-dimethylbenzyl)-4-{[2-(methylthio)-5-pyrimidinyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.40414
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.352912
• LogD (pH = 7.4): 2.3529148
• Log P: 2.3529148
• 摩尔折射率: 104.7252 cm^3
• 极化性: 39.112514 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.08
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4