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

• ChemBase编号: 313609
• 分子式: C22H22FN5O
• 平均质量: 391.4413832
• 单一同位素质量: 391.18083857
• SMILES: n1c(nc2c(c1NCCc1ccc(F)cc1)CCN(C2)C(=O)C)c1ncccc1
• Canonical SMILES: Fc1ccc(cc1)CCNc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C22H22FN5O/c1-15(29)28-13-10-18-20(14-28)26-22(19-4-2-3-11-24-19)27-21(18)25-12-9-16-5-7-17(23)8-6-16/h2-8,11H,9-10,12-14H2,1H3,(H,25,26,27)
• InChIKey: DZLHSXNVYXJDFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(4-fluorophenyl)ethyl]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-{[2-(4-fluorophenyl)ethyl]amino}-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-N-[2-(4-fluorophenyl)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: 19.559998
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3159738
• LogD (pH = 7.4): 3.3175428
• Log P: 3.3175628
• 摩尔折射率: 121.2971 cm^3
• 极化性: 41.598316 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.9
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5