methyl({[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})(pyrazin-2-ylmethyl)amine

• ChemBase编号: 547786
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1nccnc1)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(Cc1nccnc1)Cc1c(nc2n1ccs2)C(=O)N1CCCCC1
• InChI: InChI=1S/C18H22N6OS/c1-22(12-14-11-19-5-6-20-14)13-15-16(21-18-24(15)9-10-26-18)17(25)23-7-3-2-4-8-23/h5-6,9-11H,2-4,7-8,12-13H2,1H3
• InChIKey: BWFYYDZINPUURD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})(pyrazin-2-ylmethyl)amine
• IUPAC传统名: methyl({[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})(pyrazin-2-ylmethyl)amine
• 别名: N-methyl-1-[6-(piperidin-1-ylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-(pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.29596922
• LogD (pH = 7.4): 0.5549184
• Log P: 0.55945766
• 摩尔折射率: 112.351 cm^3
• 极化性: 38.1709 Å^3
• 极化表面积: 66.63 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: 5
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.79
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 5