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

• ChemBase编号: 580210
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)c1cnc(C#N)cc1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1ccc(nc1)C#N)nc[nH]2
• InChI: InChI=1S/C20H24N6O/c1-2-8-26-9-5-17-18(24-14-23-17)20(26)6-10-25(11-7-20)19(27)15-3-4-16(12-21)22-13-15/h3-4,13-14H,2,5-11H2,1H3,(H,23,24)
• InChIKey: JWDSARRTFQZMON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3700112
• LogD (pH = 7.4): 0.17152418
• Log P: 0.8484591
• 摩尔折射率: 103.2287 cm^3
• 极化性: 38.920296 Å^3
• 极化表面积: 88.91 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: 5
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.55
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 3