1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(phenylsulfanyl)ethan-1-one

• ChemBase编号: 658524
• 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)CSc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)CSc1ccccc1
• InChI: InChI=1S/C19H22N4O2S/c24-18(13-26-15-4-2-1-3-5-15)23-7-6-16-17(12-23)20-14-21-19(16)22-8-10-25-11-9-22/h1-5,14H,6-13H2
• InChIKey: NUSSKOKMJQQFGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(phenylsulfanyl)ethanone
• 别名: 4-morpholin-4-yl-7-[(phenylthio)acetyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 18.780872
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7980138
• LogD (pH = 7.4): 1.8146299
• Log P: 1.8148459
• 摩尔折射率: 104.5456 cm^3
• 极化性: 39.333 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.07
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4