1-methyl-4-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1,4-diazepane

• ChemBase编号: 828888
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: c1(c(n2c(n1)scc2)CN1CCN(CCC1)C)C(=O)N1CCCCC1
• Canonical SMILES: CN1CCCN(CC1)Cc1c(nc2n1ccs2)C(=O)N1CCCCC1
• InChI: InChI=1S/C18H27N5OS/c1-20-6-5-7-21(11-10-20)14-15-16(19-18-23(15)12-13-25-18)17(24)22-8-3-2-4-9-22/h12-13H,2-11,14H2,1H3
• InChIKey: IUGJFJQTZGPMQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-methyl-4-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1,4-diazepane
• 别名: 5-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-(piperidin-1-ylcarbonyl)imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9907424
• LogD (pH = 7.4): -0.30378667
• Log P: 1.0959368
• 摩尔折射率: 113.4899 cm^3
• 极化性: 38.51752 Å^3
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.01
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 3