1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 728844
• 分子式: C19H30N8O
• 平均质量: 386.4945
• 单一同位素质量: 386.25425762
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C19H30N8O/c1-14(2)24(5)12-18-21-22-23-27(18)13-19(28)26-8-6-25(7-9-26)17-10-15(3)20-16(4)11-17/h10-11,14H,6-9,12-13H2,1-5H3
• InChIKey: BQKVSGACRQNRTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)ethanone
• 别名: N-[(1-{2-[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]-2-oxoethyl}-1H-tetrazol-5-yl)methyl]-N-methyl-2-propanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.924037
• LogD (pH = 7.4): -1.6230699
• Log P: 0.04235843
• 摩尔折射率: 121.8466 cm^3
• 极化性: 41.037018 Å^3
• 极化表面积: 83.28 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: 7
• 质子供体: 0
• Log P: 0.73
• LOG S: -1.79
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5