4,4,4-trifluoro-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one

• ChemBase编号: 378905
• 分子式: C15H19F3N4O2
• 平均质量: 344.3321696
• 单一同位素质量: 344.14601053
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)CCC(F)(F)F)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)CCC(F)(F)F
• InChI: InChI=1S/C15H19F3N4O2/c16-15(17,18)3-1-13(23)22-4-2-11-12(9-22)19-10-20-14(11)21-5-7-24-8-6-21/h10H,1-9H2
• InChIKey: VRCQHHKTZYWFLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one
• 别名: 4-morpholin-4-yl-7-(4,4,4-trifluorobutanoyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1418211
• LogD (pH = 7.4): 1.1584378
• Log P: 1.158654
• 摩尔折射率: 82.1514 cm^3
• 极化性: 29.830269 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.18
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3