4-(2-{4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}phenyl)-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 413505
• 分子式: C18H20N4O4S
• 平均质量: 388.4408
• 单一同位素质量: 388.12052614
• SMILES: S1(=O)(=O)CCN(c2c(C(=O)N3Cc4c(c(=O)[nH]cn4)CC3)cccc2)CC1
• Canonical SMILES: O=C(c1ccccc1N1CCS(=O)(=O)CC1)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C18H20N4O4S/c23-17-13-5-6-22(11-15(13)19-12-20-17)18(24)14-3-1-2-4-16(14)21-7-9-27(25,26)10-8-21/h1-4,12H,5-11H2,(H,19,20,23)
• InChIKey: YGJBKKDHJVQAOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}phenyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-(2-{4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}phenyl)-1λ^6-thiomorpholine-1,1-dione
• 别名: 7-[2-(1,1-dioxidothiomorpholin-4-yl)benzoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.9224497
• LogD (pH = 7.4): -0.9265314
• Log P: -0.92238635
• 摩尔折射率: 101.5464 cm^3
• 极化性: 38.328735 Å^3
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.365077
• 质子受体: 6

Provided by Chembridge

• 质子供体: 1
• Log P: -2.46
• LOG S: -1.24
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5