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

• ChemBase编号: 556521
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(Cc1n(ccn1)C)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1cccc2C)C(=O)N1CCCCC1)Cc1nccn1C
• InChI: InChI=1S/C21H28N6O/c1-16-8-7-12-27-17(14-24(2)15-18-22-9-13-25(18)3)19(23-20(16)27)21(28)26-10-5-4-6-11-26/h7-9,12-13H,4-6,10-11,14-15H2,1-3H3
• InChIKey: UOEMTDBPBWGNMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.83334213
• LogD (pH = 7.4): 1.5439086
• Log P: 1.5714232
• 摩尔折射率: 111.8307 cm^3
• 极化性: 41.586735 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: 6
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.78
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 5