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

• ChemBase编号: 547070
• 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)CCc1nc([nH]n1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C19H20N6O2/c1-12-20-16(24-23-12)7-8-17(26)25-10-9-14-15(11-25)21-18(22-19(14)27)13-5-3-2-4-6-13/h2-6H,7-11H2,1H3,(H,20,23,24)(H,21,22,27)
• InChIKey: GNMRFUGTXBYOOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[3-(5-methyl-1H-1,2,4-triazol-3-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: 8.7631235
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8598392
• LogD (pH = 7.4): 0.84328824
• Log P: 0.86076146
• 摩尔折射率: 102.2407 cm^3
• 极化性: 37.48781 Å^3
• 极化表面积: 103.34 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: 5
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.76
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 4