5-propyl-1'-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 421064
• 分子式: C23H29N7
• 平均质量: 403.52326
• 单一同位素质量: 403.24844396
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(Cc1cnc(nc1)c1ncccc1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)Cc1cnc(nc1)c1ccccn1)nc[nH]2
• InChI: InChI=1S/C23H29N7/c1-2-10-30-11-6-19-21(28-17-27-19)23(30)7-12-29(13-8-23)16-18-14-25-22(26-15-18)20-5-3-4-9-24-20/h3-5,9,14-15,17H,2,6-8,10-13,16H2,1H3,(H,27,28)
• InChIKey: XIAYTPNCCQOSMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-propyl-1'-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-propyl-1'-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-propyl-1'-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955426
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.029123
• LogD (pH = 7.4): 0.76786274
• Log P: 1.7991372
• 摩尔折射率: 129.2534 cm^3
• 极化性: 46.11497 Å^3
• 极化表面积: 73.83 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: 6
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.45
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 5