2-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-6-(propan-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 413246
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(c1nc(ccc1C#N)C(C)C)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)c1nc(ccc1C#N)C(C)C)nc[nH]2
• InChI: InChI=1S/C21H28N6/c1-4-27-10-7-18-19(24-14-23-18)21(27)8-11-26(12-9-21)20-16(13-22)5-6-17(25-20)15(2)3/h5-6,14-15H,4,7-12H2,1-3H3,(H,23,24)
• InChIKey: UCTPUNBVONWYOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-6-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-{5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-6-isopropylpyridine-3-carbonitrile
• 别名: 2-(5-ethyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)-6-isopropylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7529493
• LogD (pH = 7.4): 2.2362387
• Log P: 2.7194877
• 摩尔折射率: 108.7399 cm^3
• 极化性: 40.81924 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.5
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 3