4-[7-(3-fluoro-4-methoxybenzoyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine

• ChemBase编号: 632095
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)c1cc(c(cc1)OC)F)CC2
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C19H21FN4O3/c1-26-17-3-2-13(10-15(17)20)19(25)24-5-4-14-16(11-24)21-12-22-18(14)23-6-8-27-9-7-23/h2-3,10,12H,4-9,11H2,1H3
• InChIKey: KTABVCUBJFMGRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(3-fluoro-4-methoxybenzoyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• IUPAC传统名: 4-[7-(3-fluoro-4-methoxybenzoyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• 别名: 7-(3-fluoro-4-methoxybenzoyl)-4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6457723
• LogD (pH = 7.4): 1.662377
• Log P: 1.662593
• 摩尔折射率: 99.4903 cm^3
• 极化性: 36.49015 Å^3
• 极化表面积: 67.79 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: 5
• 质子供体: 0
• Log P: 1.39
• LOG S: -3.1
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 3