2-amino-7-(5-hydroxypyrazine-2-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 718139
• 分子式: C12H12N6O3
• 平均质量: 288.26208
• 单一同位素质量: 288.09708827
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)c1ncc(nc1)O)CC2
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C12H12N6O3/c13-12-16-8-5-18(2-1-6(8)10(20)17-12)11(21)7-3-15-9(19)4-14-7/h3-4H,1-2,5H2,(H,15,19)(H3,13,16,17,20)
• InChIKey: WPMOPCQYVSSCIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-7-(5-hydroxypyrazine-2-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-amino-7-(5-hydroxypyrazine-2-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-amino-7-[(5-hydroxypyrazin-2-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.985546
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.6910696
• LogD (pH = 7.4): -1.6873887
• Log P: -1.6770694
• 摩尔折射率: 72.4139 cm^3
• 极化性: 26.430464 Å^3
• 极化表面积: 133.8 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.73
• LOG S: -1.14
• 极化表面积: 138.09 Å^2
• 可自由旋转的化学键: 1