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

• ChemBase编号: 645209
• 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)c1ccccc1)CN(C(=O)c1n[nH]cc1)CC2
• Canonical SMILES: O=C(c1n[nH]cc1)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C17H15N5O2/c23-16-12-7-9-22(17(24)13-6-8-18-21-13)10-14(12)19-15(20-16)11-4-2-1-3-5-11/h1-6,8H,7,9-10H2,(H,18,21)(H,19,20,23)
• InChIKey: ZDECAPWDWYIXDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.98399
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.90198994
• LogD (pH = 7.4): 0.89216274
• Log P: 0.9021205
• 摩尔折射率: 89.9924 cm^3
• 极化性: 32.71636 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: 0.06
• LOG S: -2.9
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 2