4-{7-[2-(ethylsulfanyl)propanoyl]-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}benzamide

• ChemBase编号: 576487
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: c12c(nc([nH]c1=O)c1ccc(C(=O)N)cc1)CN(C(=O)C(SCC)C)CC2
• Canonical SMILES: CCSC(C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccc(cc1)C(=O)N)C
• InChI: InChI=1S/C19H22N4O3S/c1-3-27-11(2)19(26)23-9-8-14-15(10-23)21-17(22-18(14)25)13-6-4-12(5-7-13)16(20)24/h4-7,11H,3,8-10H2,1-2H3,(H2,20,24)(H,21,22,25)
• InChIKey: JZOUGUNAPBVBFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{7-[2-(ethylsulfanyl)propanoyl]-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}benzamide
• IUPAC传统名: 4-{7-[2-(ethylsulfanyl)propanoyl]-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-2-yl}benzamide
• 别名: 4-{7-[2-(ethylthio)propanoyl]-4-oxo-3,4,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-yl}benzamide

理论计算性质

JChem

• Acid pKa: 8.996569
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.64379567
• LogD (pH = 7.4): 0.6343144
• Log P: 0.64392084
• 摩尔折射率: 106.8568 cm^3
• 极化性: 39.788086 Å^3
• 极化表面积: 104.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.69
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 5