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

• ChemBase编号: 676814
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1cnc(nc1)c1occc1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)Cc1cnc(nc1)c1ccco1)nc[nH]2
• InChI: InChI=1S/C20H24N6O/c1-25-7-4-16-18(24-14-23-16)20(25)5-8-26(9-6-20)13-15-11-21-19(22-12-15)17-3-2-10-27-17/h2-3,10-12,14H,4-9,13H2,1H3,(H,23,24)
• InChIKey: YXEDRQUSFZPPMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955638
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2083097
• LogD (pH = 7.4): -0.28564596
• Log P: 0.85839427
• 摩尔折射率: 114.9006 cm^3
• 极化性: 40.187225 Å^3
• 极化表面积: 74.08 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: 6
• 质子供体: 1
• Log P: 0.35
• LOG S: -2.46
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 3