4-{7-[4-(methylsulfanyl)benzoyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}morpholine

• ChemBase编号: 701692
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)c1ccc(SC)cc1)CC2
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C19H22N4O2S/c1-26-15-4-2-14(3-5-15)19(24)23-7-6-16-17(12-23)20-13-21-18(16)22-8-10-25-11-9-22/h2-5,13H,6-12H2,1H3
• InChIKey: WNOUXUKJXBZCBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{7-[4-(methylsulfanyl)benzoyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{7-[4-(methylsulfanyl)benzoyl]-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl}morpholine
• 别名: 7-[4-(methylthio)benzoyl]-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): 2.2889588
• LogD (pH = 7.4): 2.3055634
• Log P: 2.3057795
• 摩尔折射率: 105.5696 cm^3
• 极化性: 39.115494 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.48
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3