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

• ChemBase编号: 652660
• 分子式: C18H18ClFN4O2
• 平均质量: 376.8125232
• 单一同位素质量: 376.11023174
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)c1cc(c(cc1)F)Cl)CC2
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)F)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C18H18ClFN4O2/c19-14-9-12(1-2-15(14)20)18(25)24-4-3-13-16(10-24)21-11-22-17(13)23-5-7-26-8-6-23/h1-2,9,11H,3-8,10H2
• InChIKey: AKYRTWCUASTSSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4074883
• LogD (pH = 7.4): 2.424093
• Log P: 2.424309
• 摩尔折射率: 97.8319 cm^3
• 极化性: 35.89872 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.67
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2