2-amino-7-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 491348
• 分子式: C12H14F4N4O3
• 平均质量: 338.2581728
• 单一同位素质量: 338.10020321
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)COCC(C(F)F)(F)F)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N)COCC(C(F)F)(F)F
• InChI: InChI=1S/C12H14F4N4O3/c13-10(14)12(15,16)5-23-4-8(21)20-2-1-6-7(3-20)18-11(17)19-9(6)22/h10H,1-5H2,(H3,17,18,19,22)
• InChIKey: ASOXDTQQLRAQEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-7-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-amino-7-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-amino-7-[(2,2,3,3-tetrafluoropropoxy)acetyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.0809145
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.79255843
• LogD (pH = 7.4): -0.7879018
• Log P: -0.7797847
• 摩尔折射率: 69.8166 cm^3
• 极化性: 25.696232 Å^3
• 极化表面积: 97.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.38
• 极化表面积: 101.31 Å^2
• 可自由旋转的化学键: 4