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

• ChemBase编号: 787181
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1c(nc2c(c1NCCCC(CO)(C)C)CCN(C2)C(=O)C)c1ncccc1
• Canonical SMILES: OCC(CCCNc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1)(C)C
• InChI: InChI=1S/C21H29N5O2/c1-15(28)26-12-8-16-18(13-26)24-20(17-7-4-5-10-22-17)25-19(16)23-11-6-9-21(2,3)14-27/h4-5,7,10,27H,6,8-9,11-14H2,1-3H3,(H,23,24,25)
• InChIKey: ZNQOFVYJEFZGIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.999702
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2607992
• LogD (pH = 7.4): 2.2623787
• Log P: 2.262399
• 摩尔折射率: 120.9861 cm^3
• 极化性: 42.254208 Å^3
• 极化表面积: 91.24 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: 2
• Log P: 0.83
• LOG S: -2.71
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 7