[(1-{[1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]dimethylamine

• ChemBase编号: 501354
• 分子式: C17H27N7
• 平均质量: 329.44318
• 单一同位素质量: 329.2327939
• SMILES: c1(N2CC(Cn3nnc(c3)CN(C)C)CCC2)nc(cc(n1)C)C
• Canonical SMILES: CN(Cc1nnn(c1)CC1CCCN(C1)c1nc(C)cc(n1)C)C
• InChI: InChI=1S/C17H27N7/c1-13-8-14(2)19-17(18-13)23-7-5-6-15(9-23)10-24-12-16(20-21-24)11-22(3)4/h8,12,15H,5-7,9-11H2,1-4H3
• InChIKey: OPOZDKGWTFBVRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-{[1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]dimethylamine
• IUPAC传统名: [(1-{[1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)methyl]dimethylamine
• 别名: 1-(1-{[1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.026367873
• LogD (pH = 7.4): 1.365853
• Log P: 1.4811985
• 摩尔折射率: 107.801 cm^3
• 极化性: 36.022263 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6

Provided by Chembridge

• 质子供体: 0
• Log P: 1.39
• LOG S: -1.78
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5