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

• ChemBase编号: 674967
• 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)c1cnccc1)N[C@@H](c1ccccc1)CO
• Canonical SMILES: OC[C@H](c1ccccc1)Nc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1
• InChI: InChI=1S/C22H23N5O2/c1-15(29)27-11-9-18-19(13-27)24-21(17-8-5-10-23-12-17)26-22(18)25-20(14-28)16-6-3-2-4-7-16/h2-8,10,12,20,28H,9,11,13-14H2,1H3,(H,24,25,26)/t20-/m1/s1
• InChIKey: PVEHFNULKKOHQR-HXUWFJFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.975173
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8565288
• LogD (pH = 7.4): 1.8776691
• Log P: 1.877945
• 摩尔折射率: 122.6602 cm^3
• 极化性: 42.630188 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