2-[methyl(5-{[4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazin-1-yl]methyl}pyrimidin-2-yl)amino]acetic acid

• ChemBase编号: 845034
• 分子式: C16H21N7O3
• 平均质量: 359.38304
• 单一同位素质量: 359.17058757
• SMILES: c1(N2CCN(Cc3cnc(nc3)N(CC(=O)O)C)CC2)c(=O)[nH]ccn1
• Canonical SMILES: CN(c1ncc(cn1)CN1CCN(CC1)c1ncc[nH]c1=O)CC(=O)O
• InChI: InChI=1S/C16H21N7O3/c1-21(11-13(24)25)16-19-8-12(9-20-16)10-22-4-6-23(7-5-22)14-15(26)18-3-2-17-14/h2-3,8-9H,4-7,10-11H2,1H3,(H,18,26)(H,24,25)
• InChIKey: UKNXUEOJHWWPKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(5-{[4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazin-1-yl]methyl}pyrimidin-2-yl)amino]acetic acid
• IUPAC传统名: [methyl(5-{[4-(3-oxo-4H-pyrazin-2-yl)piperazin-1-yl]methyl}pyrimidin-2-yl)amino]acetic acid
• 别名: N-methyl-N-(5-{[4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazin-1-yl]methyl}pyrimidin-2-yl)glycine

理论计算性质

JChem

• Acid pKa: 3.1285436
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -3.427302
• LogD (pH = 7.4): -3.9449391
• Log P: -3.4157593
• 摩尔折射率: 95.3197 cm^3
• 极化性: 35.2887 Å^3
• 极化表面积: 114.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.3
• LOG S: -2.02
• 极化表面积: 118.55 Å^2
• 可自由旋转的化学键: 6