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

• ChemBase编号: 476851
• 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)c1cnccc1
• Canonical SMILES: OCC(CCCNc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1)(C)C
• InChI: InChI=1S/C21H29N5O2/c1-15(28)26-11-7-17-18(13-26)24-19(16-6-4-9-22-12-16)25-20(17)23-10-5-8-21(2,3)14-27/h4,6,9,12,27H,5,7-8,10-11,13-14H2,1-3H3,(H,23,24,25)
• InChIKey: BBIFEXANXIKTBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(5-hydroxy-4,4-dimethylpentyl)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-[(5-hydroxy-4,4-dimethylpentyl)amino]-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: 5-[(7-acetyl-2-pyridin-3-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): 1.8511517
• LogD (pH = 7.4): 1.874974
• Log P: 1.8752859
• 摩尔折射率: 121.3581 cm^3
• 极化性: 42.24762 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