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

• ChemBase编号: 327713
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)c3ccccc3)CC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c1-2-11-25-17(8-10-21-25)20(27)24-12-9-15-16(13-24)22-18(23-19(15)26)14-6-4-3-5-7-14/h3-8,10H,2,9,11-13H2,1H3,(H,22,23,26)
• InChIKey: NWHVRLMLUJZNRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4391415
• LogD (pH = 7.4): 1.4298754
• Log P: 1.4392776
• 摩尔折射率: 114.7305 cm^3
• 极化性: 38.14324 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.68
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4