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

• ChemBase编号: 759451
• 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(Cn1nccc1)C)CC2
• Canonical SMILES: O=C(C(Cn1cccn1)C)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c1-14(12-25-10-5-9-21-25)20(27)24-11-8-16-17(13-24)22-18(23-19(16)26)15-6-3-2-4-7-15/h2-7,9-10,14H,8,11-13H2,1H3,(H,22,23,26)
• InChIKey: BQRXRAMMLXGGAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2400883
• LogD (pH = 7.4): 1.2309419
• Log P: 1.2403456
• 摩尔折射率: 113.6827 cm^3
• 极化性: 38.428673 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: 2.05
• LOG S: -3.6
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4