1-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-6-ol

• ChemBase编号: 363018
• 分子式: C16H24N6O3
• 平均质量: 348.40016
• 单一同位素质量: 348.19098866
• SMILES: c1(c(c(ncc1CO)C)O)CN1CC(CN(Cc2nn[nH]c2)CC1)O
• Canonical SMILES: OCc1cnc(c(c1CN1CCN(CC(C1)O)Cc1c[nH]nn1)O)C
• InChI: InChI=1S/C16H24N6O3/c1-11-16(25)15(12(10-23)4-17-11)9-22-3-2-21(7-14(24)8-22)6-13-5-18-20-19-13/h4-5,14,23-25H,2-3,6-10H2,1H3,(H,18,19,20)
• InChIKey: KQNQRZLZTPXZJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-6-ol
• 别名: 1-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-6-ol

理论计算性质

Provided by Chembridge

• 质子供体: 4
• Log P: -1.71
• LOG S: -0.58
• 极化表面积: 121.63 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 8

JChem

• LogD (pH = 5.5): -3.9577842
• LogD (pH = 7.4): -2.2247007
• Log P: -1.9397794
• 摩尔折射率: 93.9795 cm^3
• 极化性: 35.66123 Å^3
• 极化表面积: 121.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.371885
• 质子受体: 8
• 质子供体: 4