2-amino-7-[3-(2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 648656
• 分子式: C17H16N6O3
• 平均质量: 352.34734
• 单一同位素质量: 352.1283884
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)N)CC2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C17H16N6O3/c18-17-19-13-8-23(6-5-10(13)15(25)20-17)16(26)12-7-11(21-22-12)9-3-1-2-4-14(9)24/h1-4,7,24H,5-6,8H2,(H,21,22)(H3,18,19,20,25)
• InChIKey: DXYFQJHONPDBHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-7-[3-(2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-amino-7-[5-(2-hydroxyphenyl)-2H-pyrazole-3-carbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-amino-7-{[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.61767
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.018885618
• LogD (pH = 7.4): 0.01031041
• Log P: 0.035228323
• 摩尔折射率: 95.1153 cm^3
• 极化性: 35.828053 Å^3
• 极化表面积: 136.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -1.05
• LOG S: -1.6
• 极化表面积: 140.99 Å^2
• 可自由旋转的化学键: 2