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

• ChemBase编号: 848149
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: C(=O)(N1CCN(c2ncccn2)CC1)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H20N6O/c1-13-14(2)23-17-12-15(4-5-16(17)22-13)18(26)24-8-10-25(11-9-24)19-20-6-3-7-21-19/h3-7,12H,8-11H2,1-2H3
• InChIKey: XXOPAQPNCAVLTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3511313
• LogD (pH = 7.4): 1.3532989
• Log P: 1.3533266
• 摩尔折射率: 98.6641 cm^3
• 极化性: 37.99529 Å^3
• 极化表面积: 75.11 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: 5
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.7
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 2