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

• ChemBase编号: 527621
• 分子式: C19H28N8OS
• 平均质量: 416.54362
• 单一同位素质量: 416.21067856
• SMILES: c12n(cc(n1)CNC(=O)CCCn1c(nnn1)CN1CCC(CC1)C)cc(s2)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NCc1cn2c(n1)sc(c2)C
• InChI: InChI=1S/C19H28N8OS/c1-14-5-8-25(9-6-14)13-17-22-23-24-27(17)7-3-4-18(28)20-10-16-12-26-11-15(2)29-19(26)21-16/h11-12,14H,3-10,13H2,1-2H3,(H,20,28)
• InChIKey: SSSDEBDXASJBMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885886
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.26235607
• LogD (pH = 7.4): 1.071528
• Log P: 1.1968616
• 摩尔折射率: 136.9539 cm^3
• 极化性: 42.548573 Å^3
• 极化表面积: 93.24 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: 1.7
• LOG S: -3.81
• 极化表面积: 93.24 Å^2
• 可自由旋转的化学键: 8