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

• ChemBase编号: 350288
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c(nc2c(c1NCCCCO)CCN(C2)C(=O)C)c1cnccc1
• Canonical SMILES: OCCCCNc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1
• InChI: InChI=1S/C18H23N5O2/c1-13(25)23-9-6-15-16(12-23)21-17(14-5-4-7-19-11-14)22-18(15)20-8-2-3-10-24/h4-5,7,11,24H,2-3,6,8-10,12H2,1H3,(H,20,21,22)
• InChIKey: MGAVJLSAJYZPCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.972558
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6158645
• LogD (pH = 7.4): 0.63968104
• Log P: 0.6399927
• 摩尔折射率: 107.8874 cm^3
• 极化性: 36.72724 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: -0.2
• LOG S: -2.83
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 6