dimethyl({2-[2-(1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]ethyl})amine

• ChemBase编号: 330441
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1cn2c(n1)cccc2C)C
• InChI: InChI=1S/C21H28N6O/c1-16-6-4-8-19-23-18(15-27(16)19)21(28)26-10-5-7-17(14-26)20-22-9-11-25(20)13-12-24(2)3/h4,6,8-9,11,15,17H,5,7,10,12-14H2,1-3H3
• InChIKey: PCNSSABKXQDEIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({2-[2-(1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]ethyl})amine
• IUPAC传统名: dimethyl({2-[2-(1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)imidazol-1-yl]ethyl})amine
• 别名: N,N-dimethyl-2-(2-{1-[(5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.174295
• LogD (pH = 7.4): -0.21389383
• Log P: 1.3154784
• 摩尔折射率: 111.5394 cm^3
• 极化性: 41.59088 Å^3
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.64
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 5