1-(2-aminopyrimidin-4-yl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase编号: 641346
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: n1c(N2CC(C(=O)Nc3c(Oc4cnccc4)cccc3)CCC2)ccnc1N
• Canonical SMILES: Nc1nccc(n1)N1CCCC(C1)C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C21H22N6O2/c22-21-24-11-9-19(26-21)27-12-4-5-15(14-27)20(28)25-17-7-1-2-8-18(17)29-16-6-3-10-23-13-16/h1-3,6-11,13,15H,4-5,12,14H2,(H,25,28)(H2,22,24,26)
• InChIKey: YBPATSYGKLOANL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminopyrimidin-4-yl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2-aminopyrimidin-4-yl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• 别名: 1-(2-aminopyrimidin-4-yl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.217186
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1865728
• LogD (pH = 7.4): 2.301297
• Log P: 2.5480316
• 摩尔折射率: 112.6999 cm^3
• 极化性: 41.363903 Å^3
• 极化表面积: 106.26 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: 2
• Log P: 1.74
• LOG S: -3.53
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 5