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

• ChemBase编号: 845539
• 分子式: C14H20N4O4S
• 平均质量: 340.398
• 单一同位素质量: 340.12052614
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)CS(=O)(=O)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)CS(=O)(=O)C
• InChI: InChI=1S/C14H20N4O4S/c1-23(20,21)9-13(19)18-3-2-11-12(8-18)15-10-16-14(11)17-4-6-22-7-5-17/h10H,2-9H2,1H3
• InChIKey: JIDXYJCHBFOQAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.5295105
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.3369247
• LogD (pH = 7.4): -1.3509519
• Log P: -1.3196871
• 摩尔折射率: 85.8651 cm^3
• 极化性: 32.834896 Å^3
• 极化表面积: 92.7 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: 6
• 质子供体: 0
• Log P: -1.82
• LOG S: -2.49
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 3