4,6-dimethyl-3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 577557
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCN(c2ncccn2)CC1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C16H19N5O2/c1-11-10-12(2)19-14(22)13(11)15(23)20-6-8-21(9-7-20)16-17-4-3-5-18-16/h3-5,10H,6-9H2,1-2H3,(H,19,22)
• InChIKey: QDJSLIGZDKBJFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.0339365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18134299
• LogD (pH = 7.4): 0.1833478
• Log P: 0.18346395
• 摩尔折射率: 88.9952 cm^3
• 极化性: 32.283604 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.09
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2