2-({[2-fluoro-5-(trifluoromethyl)phenyl]methyl}amino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 710442
• 分子式: C15H14F4N4O
• 平均质量: 342.2914728
• 单一同位素质量: 342.11037397
• SMILES: [nH]1c(=O)c2c(nc1NCc1cc(C(F)(F)F)ccc1F)CNCC2
• Canonical SMILES: Fc1ccc(cc1CNc1nc2CNCCc2c(=O)[nH]1)C(F)(F)F
• InChI: InChI=1S/C15H14F4N4O/c16-11-2-1-9(15(17,18)19)5-8(11)6-21-14-22-12-7-20-4-3-10(12)13(24)23-14/h1-2,5,20H,3-4,6-7H2,(H2,21,22,23,24)
• InChIKey: QGFZVRQYKGJOED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-fluoro-5-(trifluoromethyl)phenyl]methyl}amino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-({[2-fluoro-5-(trifluoromethyl)phenyl]methyl}amino)-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-{[2-fluoro-5-(trifluoromethyl)benzyl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 7.800006
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.95249146
• LogD (pH = 7.4): 0.6968532
• Log P: 0.98864365
• 摩尔折射率: 80.1462 cm^3
• 极化性: 28.9138 Å^3
• 极化表面积: 65.52 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: 3
• 质子供体: 3
• Log P: 1.3
• LOG S: -2.8
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3