7-[2-(2-chloro-4-fluorophenoxy)propanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 722115
• 分子式: C16H15ClFN3O3
• 平均质量: 351.7600032
• 单一同位素质量: 351.07859726
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)C(Oc1c(cc(cc1)F)Cl)C)CC2
• Canonical SMILES: Fc1ccc(c(c1)Cl)OC(C(=O)N1CCc2c(C1)nc[nH]c2=O)C
• InChI: InChI=1S/C16H15ClFN3O3/c1-9(24-14-3-2-10(18)6-12(14)17)16(23)21-5-4-11-13(7-21)19-8-20-15(11)22/h2-3,6,8-9H,4-5,7H2,1H3,(H,19,20,22)
• InChIKey: TWPGIMUUYNJXOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.365081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2873982
• LogD (pH = 7.4): 1.2833081
• Log P: 1.2874529
• 摩尔折射率: 86.3227 cm^3
• 极化性: 32.582123 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.64
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 3