2-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-5,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 489179
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(c1nc(c(cc1C#N)C)C)CC2
• Canonical SMILES: N#Cc1cc(C)c(nc1N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)C
• InChI: InChI=1S/C22H26N6O/c1-14-11-17(12-23)20(26-15(14)2)27-9-6-22(7-10-27)19-18(24-13-25-19)5-8-28(22)21(29)16-3-4-16/h11,13,16H,3-10H2,1-2H3,(H,24,25)
• InChIKey: GNJFWIPPZUKBNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1736209
• LogD (pH = 7.4): 1.6270337
• Log P: 1.6392695
• 摩尔折射率: 111.5015 cm^3
• 极化性: 41.62515 Å^3
• 极化表面积: 88.91 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: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.81
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 2