1-(6-hydroxypyrimidin-4-yl)-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-6-ol

• ChemBase编号: 432908
• 分子式: C13H19N7O2
• 平均质量: 305.33566
• 单一同位素质量: 305.16002288
• SMILES: n1c([nH]nc1C)CN1CC(CN(c2cc(ncn2)O)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ncnc(c1)O)Cc1[nH]nc(n1)C
• InChI: InChI=1S/C13H19N7O2/c1-9-16-11(18-17-9)7-19-2-3-20(6-10(21)5-19)12-4-13(22)15-8-14-12/h4,8,10,21H,2-3,5-7H2,1H3,(H,14,15,22)(H,16,17,18)
• InChIKey: TYEOCPOTKSZTGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxypyrimidin-4-yl)-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-(6-hydroxypyrimidin-4-yl)-4-[(5-methyl-2H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-6-ol
• 别名: 1-(6-hydroxypyrimidin-4-yl)-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 8.533846
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.07048642
• LogD (pH = 7.4): 0.35939476
• Log P: 0.3998798
• 摩尔折射率: 83.1969 cm^3
• 极化性: 30.115602 Å^3
• 极化表面积: 114.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -1.88
• LOG S: -0.12
• 极化表面积: 114.29 Å^2
• 可自由旋转的化学键: 3