N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide

• ChemBase编号: 501936
• 分子式: C18H28N8OS
• 平均质量: 404.53292
• 单一同位素质量: 404.21067856
• SMILES: c1(n(nnn1)CCCC(=O)NCc1nc2n(c1)CCS2)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C18H28N8OS/c1-14-4-7-24(8-5-14)13-16-21-22-23-26(16)6-2-3-17(27)19-11-15-12-25-9-10-28-18(25)20-15/h12,14H,2-11,13H2,1H3,(H,19,27)
• InChIKey: WWHUYQBTNJINBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butanamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}butanamide

理论计算性质

JChem

• Acid pKa: 14.843981
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7605017
• LogD (pH = 7.4): 0.59186935
• Log P: 0.71745867
• 摩尔折射率: 122.7611 cm^3
• 极化性: 41.884426 Å^3
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.85
• LOG S: -3.41
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 8