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

• ChemBase编号: 368337
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ncccc1)NC(Cn1nccc1)C
• Canonical SMILES: CC(Nc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1)Cn1cccn1
• InChI: InChI=1S/C20H23N7O/c1-14(12-27-10-5-9-22-27)23-19-16-7-11-26(15(2)28)13-18(16)24-20(25-19)17-6-3-4-8-21-17/h3-6,8-10,14H,7,11-13H2,1-2H3,(H,23,24,25)
• InChIKey: DQAZDEILJLJOAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[1-(1H-pyrazol-1-yl)propan-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-{[1-(pyrazol-1-yl)propan-2-yl]amino}-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-N-[1-methyl-2-(1H-pyrazol-1-yl)ethyl]-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.925959
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7168032
• LogD (pH = 7.4): 1.7183805
• Log P: 1.7184006
• 摩尔折射率: 129.1243 cm^3
• 极化性: 40.593613 Å^3
• 极化表面积: 88.83 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: 1
• Log P: 0.44
• LOG S: -2.33
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5