2-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 526671
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CC(c2n(ccn2)CCCN(C)C)CCC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCCC(C1)c1nccn1CCCN(C)C)C
• InChI: InChI=1S/C21H30N6/c1-16-13-17(2)24-21(19(16)14-22)27-10-5-7-18(15-27)20-23-8-12-26(20)11-6-9-25(3)4/h8,12-13,18H,5-7,9-11,15H2,1-4H3
• InChIKey: BZUVVSHPXUUFGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-1-piperidinyl)-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6978489
• LogD (pH = 7.4): 0.33799502
• Log P: 2.6914473
• 摩尔折射率: 110.8164 cm^3
• 极化性: 41.39477 Å^3
• 极化表面积: 60.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.08
• 极化表面积: 60.98 Å^2
• 可自由旋转的化学键: 6