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

• ChemBase编号: 526739
• 分子式: C19H28N8OS
• 平均质量: 416.54362
• 单一同位素质量: 416.21067856
• SMILES: c1(n(nnn1)CCCC(=O)NCCc1nc2n(c1)ccs2)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C19H28N8OS/c1-15-5-9-25(10-6-15)14-17-22-23-24-27(17)8-2-3-18(28)20-7-4-16-13-26-11-12-29-19(26)21-16/h11-13,15H,2-10,14H2,1H3,(H,20,28)
• InChIKey: PQYBEKUGHNCSFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.06385
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.66725963
• LogD (pH = 7.4): 0.66273206
• Log P: 0.7880135
• 摩尔折射率: 136.597 cm^3
• 极化性: 42.62966 Å^3
• 极化表面积: 93.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.96
• 极化表面积: 93.24 Å^2
• 可自由旋转的化学键: 9