1-(1H-imidazol-2-ylmethyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol

• ChemBase ID: 821652
• Molecular Formular: C14H21N7O
• Molecular Mass: 303.36284
• Monoisotopic Mass: 303.18075833
• SMILES: c1(nc(ccn1)NC)N1CC(CN(Cc2ncc[nH]2)CC1)O
• Canonical SMILES: CNc1ccnc(n1)N1CCN(CC(C1)O)Cc1ncc[nH]1
• InChI: InChI=1S/C14H21N7O/c1-15-12-2-3-18-14(19-12)21-7-6-20(8-11(22)9-21)10-13-16-4-5-17-13/h2-5,11,22H,6-10H2,1H3,(H,16,17)(H,15,18,19)
• InChIKey: VPJUTQNRKJKVBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-2-ylmethyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(1H-imidazol-2-ylmethyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol
• Synonyms: 1-(1H-imidazol-2-ylmethyl)-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.612712
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.9310812
• LogD (pH = 7.4): -0.28239828
• Log P: -0.20024483
• Molar Refractivity: 86.5112 cm^3
• Polarizability: 31.556177 Å^3
• Polar Surface Area: 93.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.14
• LOG S: -1.38
• Polar Surface Area: 93.2 Å^2
• Rotatable Bonds: 4