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

• ChemBase编号: 839010
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)C)CC2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)C)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C18H17N5O3/c1-10-19-15-9-23(7-6-12(15)17(25)20-10)18(26)14-8-13(21-22-14)11-4-2-3-5-16(11)24/h2-5,8,24H,6-7,9H2,1H3,(H,21,22)(H,19,20,25)
• InChIKey: AWFCHWGWNRCCBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.661274
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.31130797
• LogD (pH = 7.4): 0.28910655
• Log P: 0.31160718
• 摩尔折射率: 96.3165 cm^3
• 极化性: 36.516174 Å^3
• 极化表面积: 110.68 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: 3
• Log P: -0.83
• LOG S: -1.78
• 极化表面积: 114.97 Å^2
• 可自由旋转的化学键: 2