4-[7-(2,4-difluoro-3-methoxybenzoyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine

• ChemBase编号: 852477
• 分子式: C19H20F2N4O3
• 平均质量: 390.3839064
• 单一同位素质量: 390.15034696
• SMILES: c1(C(=O)N2Cc3c(c(N4CCOCC4)ncn3)CC2)c(c(c(cc1)F)OC)F
• Canonical SMILES: COc1c(F)ccc(c1F)C(=O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C19H20F2N4O3/c1-27-17-14(20)3-2-13(16(17)21)19(26)25-5-4-12-15(10-25)22-11-23-18(12)24-6-8-28-9-7-24/h2-3,11H,4-10H2,1H3
• InChIKey: LLIQDIKCMPYUGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(2,4-difluoro-3-methoxybenzoyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• IUPAC传统名: 4-[7-(2,4-difluoro-3-methoxybenzoyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• 别名: 7-(2,4-difluoro-3-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): 1.7884743
• LogD (pH = 7.4): 1.805079
• Log P: 1.805295
• 摩尔折射率: 99.7067 cm^3
• 极化性: 36.258648 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: 0.07
• LOG S: -3.42
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 3