dimethyl({[4-methyl-5-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl})amine

• ChemBase编号: 719420
• 分子式: C17H23N9O
• 平均质量: 369.42422
• 单一同位素质量: 369.2025564
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cn3c(nnn3)cc2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1ccc2n(c1)nnn2)C
• InChI: InChI=1S/C17H23N9O/c1-23(2)11-15-18-20-16(24(15)3)12-6-8-25(9-7-12)17(27)13-4-5-14-19-21-22-26(14)10-13/h4-5,10,12H,6-9,11H2,1-3H3
• InChIKey: DBLLGVBHDFSESK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[4-methyl-5-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl})amine
• IUPAC传统名: dimethyl({[4-methyl-5-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidin-4-yl)-1,2,4-triazol-3-yl]methyl})amine
• 别名: N,N-dimethyl-1-{4-methyl-5-[1-(tetrazolo[1,5-a]pyridin-6-ylcarbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.3858833
• LogD (pH = 7.4): -0.3983298
• Log P: -0.34699047
• 摩尔折射率: 115.1969 cm^3
• 极化性: 37.249912 Å^3
• 极化表面积: 97.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -1.57
• LOG S: -1.86
• 极化表面积: 97.34 Å^2
• 可自由旋转的化学键: 4