1-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase编号: 677013
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ncccc1)N[C@@H](c1ccccc1)CO
• Canonical SMILES: OC[C@H](c1ccccc1)Nc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C22H23N5O2/c1-15(29)27-12-10-17-19(13-27)24-22(18-9-5-6-11-23-18)26-21(17)25-20(14-28)16-7-3-2-4-8-16/h2-9,11,20,28H,10,12-14H2,1H3,(H,24,25,26)/t20-/m1/s1
• InChIKey: FXUKAOCVARFLPZ-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: (2S)-2-[(7-acetyl-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.95973
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2637305
• LogD (pH = 7.4): 2.2650414
• Log P: 2.265058
• 摩尔折射率: 122.2882 cm^3
• 极化性: 42.636806 Å^3
• 极化表面积: 91.24 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: 5
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.67
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 5