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

• ChemBase编号: 719053
• 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)c1ncccc1)CN(C(=O)C(n1nccc1)CC)CC2
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1)n1cccn1
• InChI: InChI=1S/C19H20N6O2/c1-2-16(25-10-5-9-21-25)19(27)24-11-7-13-15(12-24)22-17(23-18(13)26)14-6-3-4-8-20-14/h3-6,8-10,16H,2,7,11-12H2,1H3,(H,22,23,26)
• InChIKey: LRNAKDQSCJCKGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.691445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7188334
• LogD (pH = 7.4): 0.70067495
• Log P: 0.71981114
• 摩尔折射率: 110.8978 cm^3
• 极化性: 37.55383 Å^3
• 极化表面积: 92.48 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: 1
• Log P: 1.38
• LOG S: -3.04
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 4