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

• ChemBase编号: 685915
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c1(c(n2c(n1)scc2)CN(CC1OCCC1)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1CCCCC1)CC1CCCO1
• InChI: InChI=1S/C18H26N4O2S/c1-20(12-14-6-5-10-24-14)13-15-16(19-18-22(15)9-11-25-18)17(23)21-7-3-2-4-8-21/h9,11,14H,2-8,10,12-13H2,1H3
• InChIKey: NMTNCJAGBADPHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.14002617
• LogD (pH = 7.4): 1.3761638
• Log P: 1.6074466
• 摩尔折射率: 110.8291 cm^3
• 极化性: 37.703773 Å^3
• 极化表面积: 50.08 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: 1.73
• LOG S: -3.32
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5