4-[7-(5-fluoropyrimidin-2-yl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide

• ChemBase编号: 368965
• 分子式: C18H15FN6O2
• 平均质量: 366.3491032
• 单一同位素质量: 366.12405197
• SMILES: c12c(nc([nH]c1=O)c1ccc(C(=O)N)cc1)CN(c1ncc(cn1)F)CC2
• Canonical SMILES: Fc1cnc(nc1)N1CCc2c(C1)nc([nH]c2=O)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C18H15FN6O2/c19-12-7-21-18(22-8-12)25-6-5-13-14(9-25)23-16(24-17(13)27)11-3-1-10(2-4-11)15(20)26/h1-4,7-8H,5-6,9H2,(H2,20,26)(H,23,24,27)
• InChIKey: SMWIDDUMDNKNCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(5-fluoropyrimidin-2-yl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• IUPAC传统名: 4-[7-(5-fluoropyrimidin-2-yl)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• 别名: 4-[7-(5-fluoropyrimidin-2-yl)-4-oxo-3,4,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-yl]benzamide

理论计算性质

JChem

• Acid pKa: 8.746567
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.77053356
• LogD (pH = 7.4): 0.75385386
• Log P: 0.77075547
• 摩尔折射率: 98.1389 cm^3
• 极化性: 34.992382 Å^3
• 极化表面积: 113.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.77
• 极化表面积: 117.86 Å^2
• 可自由旋转的化学键: 3