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

• ChemBase编号: 741323
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)C(n1nccc1)CC)CC2
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)n1cccn1
• InChI: InChI=1S/C20H21N5O2/c1-2-17(25-11-6-10-21-25)20(27)24-12-9-15-16(13-24)22-18(23-19(15)26)14-7-4-3-5-8-14/h3-8,10-11,17H,2,9,12-13H2,1H3,(H,22,23,26)
• InChIKey: HMKGXLFWTVKEKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5514058
• LogD (pH = 7.4): 1.5422299
• Log P: 1.5516332
• 摩尔折射率: 113.4267 cm^3
• 极化性: 38.4281 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: 2.46
• LOG S: -3.95
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4