4-(4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-6-methylpyrimidin-2-amine

• ChemBase编号: 687490
• 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)cc(nc1N)C
• Canonical SMILES: COCc1nnn(c1)CC1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C15H23N7O/c1-11-7-14(18-15(16)17-11)21-5-3-12(4-6-21)8-22-9-13(10-23-2)19-20-22/h7,9,12H,3-6,8,10H2,1-2H3,(H2,16,17,18)
• InChIKey: ZAKKUHFYYBDVAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-(4-{[4-(methoxymethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-6-methylpyrimidin-2-amine
• 别名: 4-(4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}-1-piperidinyl)-6-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.02277
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8345155
• LogD (pH = 7.4): 0.29988718
• Log P: 1.0081831
• 摩尔折射率: 101.3466 cm^3
• 极化性: 32.754505 Å^3
• 极化表面积: 94.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.21
• 极化表面积: 94.98 Å^2
• 可自由旋转的化学键: 5