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

• ChemBase编号: 726226
• 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)c1ccc(c3n[nH]cc3)cc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]c2=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C17H15N5O2/c23-16-13-6-8-22(9-15(13)18-10-19-16)17(24)12-3-1-11(2-4-12)14-5-7-20-21-14/h1-5,7,10H,6,8-9H2,(H,20,21)(H,18,19,23)
• InChIKey: OASUMRVYUBDZRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.365075
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6462629
• LogD (pH = 7.4): 0.6423258
• Log P: 0.6464727
• 摩尔折射率: 89.9676 cm^3
• 极化性: 34.044495 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: -0.31
• LOG S: -2.59
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 2