1-methyl-4-[5-(piperidin-1-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carbonyl]-1,4-diazepane

• ChemBase编号: 660541
• 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)CN1CCCCC1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1nc2n(c1CN1CCCCC1)ccs2
• InChI: InChI=1S/C18H27N5OS/c1-20-6-5-9-22(11-10-20)17(24)16-15(14-21-7-3-2-4-8-21)23-12-13-25-18(23)19-16/h12-13H,2-11,14H2,1H3
• InChIKey: IPAUQAUNCPTJNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[5-(piperidin-1-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-methyl-4-[5-(piperidin-1-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carbonyl]-1,4-diazepane
• 别名: 6-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-5-(piperidin-1-ylmethyl)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): -2.8087614
• LogD (pH = 7.4): 0.40192622
• Log P: 1.0959368
• 摩尔折射率: 113.4899 cm^3
• 极化性: 38.517513 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: 1.74
• LOG S: -3.32
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 3