7-[3-(1H-pyrazol-4-yl)benzoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 695723
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)c1cc(c3c[nH]nc3)ccc1)CC2
• Canonical SMILES: O=C(c1cccc(c1)c1c[nH]nc1)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C17H15N5O2/c23-16-14-4-5-22(9-15(14)18-10-19-16)17(24)12-3-1-2-11(6-12)13-7-20-21-8-13/h1-3,6-8,10H,4-5,9H2,(H,20,21)(H,18,19,23)
• InChIKey: ZNAXWTFGYKEKLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(1H-pyrazol-4-yl)benzoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[3-(1H-pyrazol-4-yl)benzoyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[3-(1H-pyrazol-4-yl)benzoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.365074
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.26047745
• LogD (pH = 7.4): 0.25647628
• Log P: 0.26062235
• 摩尔折射率: 90.3396 cm^3
• 极化性: 34.044918 Å^3
• 极化表面积: 90.45 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: 4
• 质子供体: 2
• Log P: -0.15
• LOG S: -2.73
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 2