N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide

• ChemBase编号: 655914
• 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)NCc1nc2n(c1)cc(cc2)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C19H26N8O/c1-14-5-7-25(8-6-14)12-18-22-23-24-27(18)13-19(28)20-9-16-11-26-10-15(2)3-4-17(26)21-16/h3-4,10-11,14H,5-9,12-13H2,1-2H3,(H,20,28)
• InChIKey: CTTZZWLYSDVBMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.248517
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1825228
• LogD (pH = 7.4): 0.43650165
• Log P: 0.5050469
• 摩尔折射率: 119.9084 cm^3
• 极化性: 40.1478 Å^3
• 极化表面积: 93.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.12
• 极化表面积: 93.24 Å^2
• 可自由旋转的化学键: 6