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

• ChemBase编号: 560098
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)CCCn1ncnc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)CCCn1cncn1
• InChI: InChI=1S/C19H20N6O2/c26-17(7-4-9-25-13-20-12-21-25)24-10-8-15-16(11-24)22-18(23-19(15)27)14-5-2-1-3-6-14/h1-3,5-6,12-13H,4,7-11H2,(H,22,23,27)
• InChIKey: HBZKOHUBWLQMTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29913378
• LogD (pH = 7.4): 0.2900958
• Log P: 0.2995009
• 摩尔折射率: 113.0373 cm^3
• 极化性: 37.56539 Å^3
• 极化表面积: 92.48 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: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.63
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 5