2-[(5-{1-[(5-methylpyrazin-2-yl)methyl]-1H-imidazol-2-yl}pyrimidin-2-yl)amino]acetic acid

• ChemBase编号: 427062
• 分子式: C15H15N7O2
• 平均质量: 325.3253
• 单一同位素质量: 325.12872276
• SMILES: c1(n(Cc2ncc(nc2)C)ccn1)c1cnc(nc1)NCC(=O)O
• Canonical SMILES: OC(=O)CNc1ncc(cn1)c1nccn1Cc1cnc(cn1)C
• InChI: InChI=1S/C15H15N7O2/c1-10-4-18-12(7-17-10)9-22-3-2-16-14(22)11-5-19-15(20-6-11)21-8-13(23)24/h2-7H,8-9H2,1H3,(H,23,24)(H,19,20,21)
• InChIKey: GRNUFZBVGSBZBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-{1-[(5-methylpyrazin-2-yl)methyl]-1H-imidazol-2-yl}pyrimidin-2-yl)amino]acetic acid
• IUPAC传统名: [(5-{1-[(5-methylpyrazin-2-yl)methyl]imidazol-2-yl}pyrimidin-2-yl)amino]acetic acid
• 别名: [(5-{1-[(5-methylpyrazin-2-yl)methyl]-1H-imidazol-2-yl}pyrimidin-2-yl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 3.2801898
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.1460183
• LogD (pH = 7.4): -3.5002954
• Log P: -2.0294886
• 摩尔折射率: 96.2679 cm^3
• 极化性: 32.340458 Å^3
• 极化表面积: 118.71 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: -1.12
• LOG S: -1.53
• 极化表面积: 118.71 Å^2
• 可自由旋转的化学键: 6