2-(4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-N-methylpyrimidin-4-amine

• ChemBase编号: 505832
• 分子式: C15H23N7O
• 平均质量: 317.38942
• 单一同位素质量: 317.19640839
• SMILES: n1c(N2CCC(Cn3nnc(c3)COC)CC2)nccc1NC
• Canonical SMILES: COCc1nnn(c1)CC1CCN(CC1)c1nccc(n1)NC
• InChI: InChI=1S/C15H23N7O/c1-16-14-3-6-17-15(18-14)21-7-4-12(5-8-21)9-22-10-13(11-23-2)19-20-22/h3,6,10,12H,4-5,7-9,11H2,1-2H3,(H,16,17,18)
• InChIKey: VQBYEQVQJZBMEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-N-methylpyrimidin-4-amine
• IUPAC传统名: 2-(4-{[4-(methoxymethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-N-methylpyrimidin-4-amine
• 别名: 2-(4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}-1-piperidinyl)-N-methyl-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.050733533
• LogD (pH = 7.4): 1.0188143
• Log P: 1.1785171
• 摩尔折射率: 102.2485 cm^3
• 极化性: 32.82966 Å^3
• 极化表面积: 80.99 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: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.49
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 6