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

• ChemBase编号: 616078
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: n1c(c2c(nc1c1ccccc1)CNCC2)N(CCO)C
• Canonical SMILES: OCCN(c1nc(nc2c1CCNC2)c1ccccc1)C
• InChI: InChI=1S/C16H20N4O/c1-20(9-10-21)16-13-7-8-17-11-14(13)18-15(19-16)12-5-3-2-4-6-12/h2-6,17,21H,7-11H2,1H3
• InChIKey: CCYFIEXDPHHRKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.577163
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.30196944
• LogD (pH = 7.4): 1.4534383
• Log P: 2.2499194
• 摩尔折射率: 95.2032 cm^3
• 极化性: 32.3376 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.85
• LOG S: -0.99
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4