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

• ChemBase编号: 833504
• 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)CCCc1c[nH]nc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)CCCc1c[nH]nc1
• InChI: InChI=1S/C20H21N5O2/c26-18(8-4-5-14-11-21-22-12-14)25-10-9-16-17(13-25)23-19(24-20(16)27)15-6-2-1-3-7-15/h1-3,6-7,11-12H,4-5,8-10,13H2,(H,21,22)(H,23,24,27)
• InChIKey: CODLIJGCBFFLPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006043
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3853064
• LogD (pH = 7.4): 1.376169
• Log P: 1.3855728
• 摩尔折射率: 103.6178 cm^3
• 极化性: 38.427464 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.7
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 5