1-[(2-aminopyrimidin-5-yl)methyl]-4-(2-methylpropyl)-1,4-diazepan-6-ol

• ChemBase ID: 333009
• Molecular Formular: C14H25N5O
• Molecular Mass: 279.3812
• Monoisotopic Mass: 279.20591045
• SMILES: c1(ncc(CN2CC(CN(CC(C)C)CC2)O)cn1)N
• Canonical SMILES: CC(CN1CCN(CC(C1)O)Cc1cnc(nc1)N)C
• InChI: InChI=1S/C14H25N5O/c1-11(2)7-18-3-4-19(10-13(20)9-18)8-12-5-16-14(15)17-6-12/h5-6,11,13,20H,3-4,7-10H2,1-2H3,(H2,15,16,17)
• InChIKey: XPZBYCGLEZEIPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-aminopyrimidin-5-yl)methyl]-4-(2-methylpropyl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-[(2-aminopyrimidin-5-yl)methyl]-4-(2-methylpropyl)-1,4-diazepan-6-ol
• Synonyms: 1-[(2-aminopyrimidin-5-yl)methyl]-4-isobutyl-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.511966
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.0549855
• LogD (pH = 7.4): -1.653947
• Log P: 0.3020801
• Molar Refractivity: 81.6682 cm^3
• Polarizability: 31.034613 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.15
• LOG S: -0.1
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4