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

• ChemBase编号: 742019
• 分子式: C16H24N8O
• 平均质量: 344.41476
• 单一同位素质量: 344.20730743
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCc1ncc(nc1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C16H24N8O/c1-12-3-5-23(6-4-12)10-15-20-21-22-24(15)11-16(25)19-9-14-8-17-13(2)7-18-14/h7-8,12H,3-6,9-11H2,1-2H3,(H,19,25)
• InChIKey: XGJLVANUYUPTNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.902698
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0480943
• LogD (pH = 7.4): -1.1399323
• Log P: -1.0986527
• 摩尔折射率: 105.2665 cm^3
• 极化性: 35.421406 Å^3
• 极化表面积: 101.72 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: 1
• Log P: -0.23
• LOG S: -2.83
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 6