2-[methyl(5-{[methyl(quinoxalin-2-ylmethyl)amino]methyl}pyrimidin-2-yl)amino]acetic acid

• ChemBase编号: 503719
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(ncc(cn1)CN(Cc1nc2c(nc1)cccc2)C)N(CC(=O)O)C
• Canonical SMILES: CN(Cc1cnc2c(n1)cccc2)Cc1cnc(nc1)N(CC(=O)O)C
• InChI: InChI=1S/C18H20N6O2/c1-23(11-14-9-19-15-5-3-4-6-16(15)22-14)10-13-7-20-18(21-8-13)24(2)12-17(25)26/h3-9H,10-12H2,1-2H3,(H,25,26)
• InChIKey: VRYJBAMCVXOAPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(5-{[methyl(quinoxalin-2-ylmethyl)amino]methyl}pyrimidin-2-yl)amino]acetic acid
• IUPAC传统名: [methyl(5-{[methyl(quinoxalin-2-ylmethyl)amino]methyl}pyrimidin-2-yl)amino]acetic acid
• 别名: N-methyl-N-(5-{[methyl(quinoxalin-2-ylmethyl)amino]methyl}pyrimidin-2-yl)glycine

理论计算性质

JChem

• Acid pKa: 3.0570645
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.285869
• LogD (pH = 7.4): -1.955376
• Log P: -1.2524278
• 摩尔折射率: 97.207 cm^3
• 极化性: 38.078007 Å^3
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.42
• LOG S: -5.05
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 7