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

• ChemBase编号: 709015
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ncccc1)N1CCC(CC1)F
• Canonical SMILES: FC1CCN(CC1)c1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C19H22FN5O/c1-13(26)25-11-7-15-17(12-25)22-18(16-4-2-3-8-21-16)23-19(15)24-9-5-14(20)6-10-24/h2-4,8,14H,5-7,9-12H2,1H3
• InChIKey: RZEISXHFVMUMBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluoropiperidin-1-yl)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[4-(4-fluoropiperidin-1-yl)-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-4-(4-fluoropiperidin-1-yl)-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

Provided by Chembridge

• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.51

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0330865
• LogD (pH = 7.4): 2.0343058
• Log P: 2.0343213
• 摩尔折射率: 107.9801 cm^3
• 极化性: 36.92444 Å^3
• 极化表面积: 62.22 Å^2