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

• ChemBase编号: 787482
• 分子式: C17H17ClFN3O3
• 平均质量: 365.7865832
• 单一同位素质量: 365.09424732
• SMILES: c12c(nc([nH]c1=O)C)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)C
• InChI: InChI=1S/C17H17ClFN3O3/c1-9(25-15-4-3-11(19)7-13(15)18)17(24)22-6-5-12-14(8-22)20-10(2)21-16(12)23/h3-4,7,9H,5-6,8H2,1-2H3,(H,20,21,23)
• InChIKey: IKKBSNPPFYJREJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.27
• 极化表面积: 75.29 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.222164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3360776
• LogD (pH = 7.4): 1.330405
• Log P: 1.3361517
• 摩尔折射率: 90.8132 cm^3
• 极化性: 34.403927 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 3