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

• ChemBase编号: 554167
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ncccc1)N[C@@H](CC(C)C)CO
• Canonical SMILES: OC[C@@H](Nc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1)CC(C)C
• InChI: InChI=1S/C20H27N5O2/c1-13(2)10-15(12-26)22-19-16-7-9-25(14(3)27)11-18(16)23-20(24-19)17-6-4-5-8-21-17/h4-6,8,13,15,26H,7,9-12H2,1-3H3,(H,22,23,24)/t15-/m0/s1
• InChIKey: MZCPWWHONLICHW-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(2S)-1-hydroxy-4-methylpentan-2-yl]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-{[(2S)-1-hydroxy-4-methylpentan-2-yl]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]-4-methylpentan-1-ol

理论计算性质

JChem

• Acid pKa: 15.10297
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1089406
• LogD (pH = 7.4): 2.110362
• Log P: 2.1103802
• 摩尔折射率: 116.0978 cm^3
• 极化性: 40.413387 Å^3
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.7
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 6