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

• ChemBase编号: 694395
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(nc(nc2c1CCNC2)c1ccncc1)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](Nc1nc(nc2c1CCNC2)c1ccncc1)CO
• InChI: InChI=1S/C17H23N5OS/c1-24-9-5-13(11-23)20-17-14-4-8-19-10-15(14)21-16(22-17)12-2-6-18-7-3-12/h2-3,6-7,13,19,23H,4-5,8-11H2,1H3,(H,20,21,22)/t13-/m0/s1
• InChIKey: QLIIJZKUVSTOSR-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.104019
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1597521
• LogD (pH = 7.4): 0.5982709
• Log P: 1.3958144
• 摩尔折射率: 110.319 cm^3
• 极化性: 38.18058 Å^3
• 极化表面积: 82.96 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: 5
• 质子供体: 3
• Log P: -0.12
• LOG S: -0.61
• 极化表面积: 82.96 Å^2
• 可自由旋转的化学键: 7