1-(4-aminopyrimidin-2-yl)-4-[1-(methoxymethyl)cyclopropanecarbonyl]-1,4-diazepan-6-ol

• ChemBase ID: 406522
• Molecular Formular: C15H23N5O3
• Molecular Mass: 321.37482
• Monoisotopic Mass: 321.18008962
• SMILES: C1(C(=O)N2CC(CN(c3nc(ccn3)N)CC2)O)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)N1CCN(CC(C1)O)c1nccc(n1)N
• InChI: InChI=1S/C15H23N5O3/c1-23-10-15(3-4-15)13(22)19-6-7-20(9-11(21)8-19)14-17-5-2-12(16)18-14/h2,5,11,21H,3-4,6-10H2,1H3,(H2,16,17,18)
• InChIKey: FJDDPXFXRKVGNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminopyrimidin-2-yl)-4-[1-(methoxymethyl)cyclopropanecarbonyl]-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(4-aminopyrimidin-2-yl)-4-[1-(methoxymethyl)cyclopropanecarbonyl]-1,4-diazepan-6-ol
• Synonyms: 1-(4-aminopyrimidin-2-yl)-4-{[1-(methoxymethyl)cyclopropyl]carbonyl}-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.477866
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.5053267
• LogD (pH = 7.4): -0.43119088
• Log P: -0.25605825
• Molar Refractivity: 86.8207 cm^3
• Polarizability: 32.214634 Å^3
• Polar Surface Area: 104.81 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: -0.24
• LOG S: -2.65
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 4