2-(pyridin-2-yl)-5-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)pyrimidin-4-ol

• ChemBase编号: 546221
• 分子式: C23H20N4O2
• 平均质量: 384.4305
• 单一同位素质量: 384.1586259
• SMILES: c1(C(=O)N2CCC3(C=Cc4c3cccc4)CC2)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CCC2(CC1)C=Cc1c2cccc1)c1ccccn1
• InChI: InChI=1S/C23H20N4O2/c28-21-17(15-25-20(26-21)19-7-3-4-12-24-19)22(29)27-13-10-23(11-14-27)9-8-16-5-1-2-6-18(16)23/h1-9,12,15H,10-11,13-14H2,(H,25,26,28)
• InChIKey: BBTMUOPCDDDOQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-2-yl)-5-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)pyrimidin-4-ol
• IUPAC传统名: 2-(pyridin-2-yl)-5-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)pyrimidin-4-ol
• 别名: 2-pyridin-2-yl-5-(1'H-spiro[indene-1,4'-piperidin]-1'-ylcarbonyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.61313
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.315052
• LogD (pH = 7.4): 4.314829
• Log P: 4.315088
• 摩尔折射率: 122.387 cm^3
• 极化性: 42.2297 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -4.04
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 2