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

• ChemBase编号: 431032
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)c1cc(c(cc1)C)F)CC2
• Canonical SMILES: O=C(c1ccc(c(c1)F)C)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C19H21FN4O2/c1-13-2-3-14(10-16(13)20)19(25)24-5-4-15-17(11-24)21-12-22-18(15)23-6-8-26-9-7-23/h2-3,10,12H,4-9,11H2,1H3
• InChIKey: JPXYAMSQLOJRPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(3-fluoro-4-methylbenzoyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• IUPAC传统名: 4-[7-(3-fluoro-4-methylbenzoyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• 别名: 7-(3-fluoro-4-methylbenzoyl)-4-(4-morpholinyl)-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): 2.316865
• LogD (pH = 7.4): 2.3334696
• Log P: 2.3336856
• 摩尔折射率: 98.0683 cm^3
• 极化性: 35.700603 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: 0.43
• LOG S: -2.17
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2