2-(pyridin-2-yl)-5-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 331240
• 分子式: C19H18N6O3
• 平均质量: 378.38462
• 单一同位素质量: 378.14403847
• SMILES: c1(C(=O)N2CCC(Oc3ncccn3)CC2)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CCC(CC1)Oc1ncccn1)c1ccccn1
• InChI: InChI=1S/C19H18N6O3/c26-17-14(12-23-16(24-17)15-4-1-2-7-20-15)18(27)25-10-5-13(6-11-25)28-19-21-8-3-9-22-19/h1-4,7-9,12-13H,5-6,10-11H2,(H,23,24,26)
• InChIKey: IMSWVXRFWDOUQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-2-yl)-5-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-(pyridin-2-yl)-5-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-pyridin-2-yl-5-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.613048
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.0825038
• LogD (pH = 7.4): 2.0822906
• Log P: 2.0825496
• 摩尔折射率: 111.3652 cm^3
• 极化性: 38.382378 Å^3
• 极化表面积: 114.22 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: 8
• 质子供体: 1
• Log P: -0.05
• LOG S: -3.23
• 极化表面积: 114.22 Å^2
• 可自由旋转的化学键: 4