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

• ChemBase ID: 432908
• Molecular Formular: C13H19N7O2
• Molecular Mass: 305.33566
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-hydroxypyrimidin-4-yl)-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(6-hydroxypyrimidin-4-yl)-4-[(5-methyl-2H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-6-ol
• Synonyms: 1-(6-hydroxypyrimidin-4-yl)-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.533846
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.07048642
• LogD (pH = 7.4): 0.35939476
• Log P: 0.3998798
• Molar Refractivity: 83.1969 cm^3
• Polarizability: 30.115602 Å^3
• Polar Surface Area: 114.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -1.88
• LOG S: -0.12
• Polar Surface Area: 114.29 Å^2
• Rotatable Bonds: 3