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

• ChemBase编号: 437508
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: N1(C(=O)c2cnc(nc2)SC)CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)c1cnc(nc1)SC
• InChI: InChI=1S/C18H20N4O3S/c1-25-15-5-3-4-13(8-15)11-21-6-7-22(12-16(21)23)17(24)14-9-19-18(26-2)20-10-14/h3-5,8-10H,6-7,11-12H2,1-2H3
• InChIKey: WECMDPSXJQTLLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.404127
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1683979
• LogD (pH = 7.4): 1.1684008
• Log P: 1.1684008
• 摩尔折射率: 101.106 cm^3
• 极化性: 38.12505 Å^3
• 极化表面积: 75.63 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: 0
• Log P: 0.37
• LOG S: -2.23
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5