N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide

• ChemBase编号: 764020
• 分子式: C19H26N8O
• 平均质量: 382.46274
• 单一同位素质量: 382.22295749
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCCc1nc2n(c1)cccc2
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCCc1nc2n(c1)cccc2
• InChI: InChI=1S/C19H26N8O/c1-15-6-10-25(11-7-15)13-18-22-23-24-27(18)14-19(28)20-8-5-16-12-26-9-3-2-4-17(26)21-16/h2-4,9,12,15H,5-8,10-11,13-14H2,1H3,(H,20,28)
• InChIKey: POSZFTKSDFSHNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9805565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4492071
• LogD (pH = 7.4): 0.16091567
• Log P: 0.22863826
• 摩尔折射率: 119.5666 cm^3
• 极化性: 40.2262 Å^3
• 极化表面积: 93.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.0
• LOG S: -3.27
• 极化表面积: 93.24 Å^2
• 可自由旋转的化学键: 7