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

• ChemBase编号: 384609
• 分子式: C21H30N8O
• 平均质量: 410.5159
• 单一同位素质量: 410.25425762
• SMILES: c1(n(nnn1)CCCC(=O)NCc1nc2n(c1)c(ccc2)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NCc1cn2c(n1)cccc2C
• InChI: InChI=1S/C21H30N8O/c1-16-8-11-27(12-9-16)15-20-24-25-26-29(20)10-4-7-21(30)22-13-18-14-28-17(2)5-3-6-19(28)23-18/h3,5-6,14,16H,4,7-13,15H2,1-2H3,(H,22,30)
• InChIKey: QDBKLXQENQZGLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.075954
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2860593
• LogD (pH = 7.4): 0.5761486
• Log P: 0.7168608
• 摩尔折射率: 129.4713 cm^3
• 极化性: 43.823433 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: 1.94
• LOG S: -3.65
• 极化表面积: 93.24 Å^2
• 可自由旋转的化学键: 8