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

• ChemBase编号: 548094
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1cnccc1)NC(C(C)C)CO
• Canonical SMILES: OCC(C(C)C)Nc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1
• InChI: InChI=1S/C19H25N5O2/c1-12(2)17(11-25)22-19-15-6-8-24(13(3)26)10-16(15)21-18(23-19)14-5-4-7-20-9-14/h4-5,7,9,12,17,25H,6,8,10-11H2,1-3H3,(H,21,22,23)
• InChIKey: DIILZOFUVDOSJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.09586
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3535292
• LogD (pH = 7.4): 1.375708
• Log P: 1.3759977
• 摩尔折射率: 111.7918 cm^3
• 极化性: 38.56666 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: 0.47
• LOG S: -2.19
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 5