2-amino-N-[(5-methylpyrazin-2-yl)methyl]-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 338353
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: c1(c(nc(nc1)N)c1ccccc1)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C17H16N6O/c1-11-7-20-13(8-19-11)9-21-16(24)14-10-22-17(18)23-15(14)12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H,21,24)(H2,18,22,23)
• InChIKey: KRKXZHHYIMFPSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(5-methylpyrazin-2-yl)methyl]-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-[(5-methylpyrazin-2-yl)methyl]-4-phenylpyrimidine-5-carboxamide
• 别名: 2-amino-N-[(5-methylpyrazin-2-yl)methyl]-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.346418
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5076885
• LogD (pH = 7.4): 0.5089418
• Log P: 0.5089579
• 摩尔折射率: 90.4761 cm^3
• 极化性: 34.869965 Å^3
• 极化表面积: 106.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.07
• 极化表面积: 106.68 Å^2
• 可自由旋转的化学键: 4