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

• ChemBase编号: 610420
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(nc(N2CCC(Cn3nnc(c3)CN)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: NCc1nnn(c1)CC1CCN(CC1)c1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C20H25N7O/c1-14-10-19(23-20(22-14)17-4-2-3-5-18(17)28)26-8-6-15(7-9-26)12-27-13-16(11-21)24-25-27/h2-5,10,13,15,28H,6-9,11-12,21H2,1H3
• InChIKey: WYMFRAQIYUGGAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.2966437
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.25628912
• LogD (pH = 7.4): 1.433604
• Log P: 1.4902022
• 摩尔折射率: 130.9985 cm^3
• 极化性: 41.450188 Å^3
• 极化表面积: 105.98 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: 6
• 质子供体: 2
• Log P: 1.19
• LOG S: -1.4
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 8