1-[2-(dimethylamino)-4-({[3-(methylsulfanyl)phenyl]methyl}amino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 585844
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: n1c(nc2c(c1NCc1cc(SC)ccc1)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CSc1cccc(c1)CNc1nc(nc2c1CCN(C2)C(=O)C)N(C)C
• InChI: InChI=1S/C19H25N5OS/c1-13(25)24-9-8-16-17(12-24)21-19(23(2)3)22-18(16)20-11-14-6-5-7-15(10-14)26-4/h5-7,10H,8-9,11-12H2,1-4H3,(H,20,21,22)
• InChIKey: OYQYCTDUQUSBJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-({[3-(methylsulfanyl)phenyl]methyl}amino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-({[3-(methylsulfanyl)phenyl]methyl}amino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N~2~,N~2~-dimethyl-N~4~-[3-(methylthio)benzyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 18.607561
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9824868
• LogD (pH = 7.4): 2.5313857
• Log P: 2.5461428
• 摩尔折射率: 110.577 cm^3
• 极化性: 40.49514 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.54
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5