(2S)-4-(methylsulfanyl)-2-({2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)butan-1-ol

• ChemBase编号: 396152
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](Nc1nc(nc2c1CCNC2)c1ccccc1)CO
• InChI: InChI=1S/C18H24N4OS/c1-24-10-8-14(12-23)20-18-15-7-9-19-11-16(15)21-17(22-18)13-5-3-2-4-6-13/h2-6,14,19,23H,7-12H2,1H3,(H,20,21,22)/t14-/m0/s1
• InChIKey: YMGFRQCJMVNOQK-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-(methylsulfanyl)-2-({2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)butan-1-ol
• IUPAC传统名: (2S)-4-(methylsulfanyl)-2-({2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)butan-1-ol
• 别名: (2S)-4-(methylthio)-2-[(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.104027
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.07410613
• LogD (pH = 7.4): 1.8295786
• Log P: 2.6295817
• 摩尔折射率: 112.4759 cm^3
• 极化性: 39.08238 Å^3
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.14
• LOG S: -1.68
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 7