1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethane-1,2-dione

• ChemBase编号: 732693
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: C(=O)(N1CCC(c2nc(ncc2)N)CC1)C(=O)c1cnccc1
• Canonical SMILES: Nc1nccc(n1)C1CCN(CC1)C(=O)C(=O)c1cccnc1
• InChI: InChI=1S/C16H17N5O2/c17-16-19-7-3-13(20-16)11-4-8-21(9-5-11)15(23)14(22)12-2-1-6-18-10-12/h1-3,6-7,10-11H,4-5,8-9H2,(H2,17,19,20)
• InChIKey: KGKFSRRIJMTRTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethane-1,2-dione
• IUPAC传统名: 1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethane-1,2-dione
• 别名: 2-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-oxo-1-pyridin-3-ylethanone

理论计算性质

JChem

• Acid pKa: 16.530277
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2343223
• LogD (pH = 7.4): 0.24056667
• Log P: 0.24064662
• 摩尔折射率: 85.4128 cm^3
• 极化性: 31.823647 Å^3
• 极化表面积: 102.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.27
• 极化表面积: 102.07 Å^2
• 可自由旋转的化学键: 3