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

• ChemBase编号: 408155
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)c1nn(cc1)CC)CC2
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C18H18N6O2/c1-2-24-10-7-14(22-24)18(26)23-9-6-12-15(11-23)20-16(21-17(12)25)13-5-3-4-8-19-13/h3-5,7-8,10H,2,6,9,11H2,1H3,(H,20,21,25)
• InChIKey: IDVLDINHQYFHLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.691441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5499079
• LogD (pH = 7.4): 0.53164726
• Log P: 0.5507824
• 摩尔折射率: 107.4281 cm^3
• 极化性: 35.440933 Å^3
• 极化表面积: 92.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.52
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 3