[(1-methyl-1H-imidazol-2-yl)methyl]({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})(propan-2-yl)amine

• ChemBase编号: 602425
• 分子式: C23H32N6O
• 平均质量: 408.53978
• 单一同位素质量: 408.26375967
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(Cc1n(ccn1)C)C(C)C)C(=O)N1CCCCC1
• Canonical SMILES: CC(N(Cc1c(nc2n1cccc2C)C(=O)N1CCCCC1)Cc1nccn1C)C
• InChI: InChI=1S/C23H32N6O/c1-17(2)28(16-20-24-10-14-26(20)4)15-19-21(23(30)27-11-6-5-7-12-27)25-22-18(3)9-8-13-29(19)22/h8-10,13-14,17H,5-7,11-12,15-16H2,1-4H3
• InChIKey: OYJMTZPCXLLMQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methyl-1H-imidazol-2-yl)methyl]({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})(propan-2-yl)amine
• IUPAC传统名: isopropyl({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})[(1-methylimidazol-2-yl)methyl]amine
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-{[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4210862
• LogD (pH = 7.4): 2.2956202
• Log P: 2.3448062
• 摩尔折射率: 120.9981 cm^3
• 极化性: 45.26834 Å^3
• 极化表面积: 58.67 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: 6
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.62
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 5