4,6-dimethyl-3-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 594702
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C17H22N4O2S/c1-11-8-12(2)18-16(22)15(11)17(23)21-6-4-20(5-7-21)9-14-10-24-13(3)19-14/h8,10H,4-7,9H2,1-3H3,(H,18,22)
• InChIKey: LOVKBPNWFXUVQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-3-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 4,6-dimethyl-3-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}-1H-pyridin-2-one
• 别名: 4,6-dimethyl-3-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.033938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1318712
• LogD (pH = 7.4): 0.12039484
• Log P: 0.12487058
• 摩尔折射率: 95.6259 cm^3
• 极化性: 35.834015 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.05
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3