3-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-3H,4H-pyrido[2,3-d]pyrimidin-4-one

• ChemBase编号: 859146
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(=O)n(cnc2c1cccn2)CCC1N(C2CCCC2)CCCC1
• Canonical SMILES: O=c1n(CCC2CCCCN2C2CCCC2)cnc2c1cccn2
• InChI: InChI=1S/C19H26N4O/c24-19-17-9-5-11-20-18(17)21-14-22(19)13-10-16-8-3-4-12-23(16)15-6-1-2-7-15/h5,9,11,14-16H,1-4,6-8,10,12-13H2
• InChIKey: FVMUMCKXOAKLAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-3H,4H-pyrido[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-[2-(1-cyclopentylpiperidin-2-yl)ethyl]pyrido[2,3-d]pyrimidin-4-one
• 别名: 3-[2-(1-cyclopentylpiperidin-2-yl)ethyl]pyrido[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.78633815
• LogD (pH = 7.4): 0.1644064
• Log P: 2.6686423
• 摩尔折射率: 97.0626 cm^3
• 极化性: 36.256714 Å^3
• 极化表面积: 48.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.57
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4