1-(2-amino-6-methylpyrimidin-4-yl)-4-cyclobutanecarbonyl-1,4-diazepan-6-ol

• ChemBase ID: 693620
• Molecular Formular: C15H23N5O2
• Molecular Mass: 305.37542
• Monoisotopic Mass: 305.185175
• SMILES: n1c(N2CC(CN(C(=O)C3CCC3)CC2)O)cc(nc1N)C
• Canonical SMILES: OC1CN(CCN(C1)c1cc(C)nc(n1)N)C(=O)C1CCC1
• InChI: InChI=1S/C15H23N5O2/c1-10-7-13(18-15(16)17-10)19-5-6-20(9-12(21)8-19)14(22)11-3-2-4-11/h7,11-12,21H,2-6,8-9H2,1H3,(H2,16,17,18)
• InChIKey: WJCFURDZMILEHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-6-methylpyrimidin-4-yl)-4-cyclobutanecarbonyl-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(2-amino-6-methylpyrimidin-4-yl)-4-cyclobutanecarbonyl-1,4-diazepan-6-ol
• Synonyms: 1-(2-amino-6-methylpyrimidin-4-yl)-4-(cyclobutylcarbonyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.479379
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4339795
• LogD (pH = 7.4): -0.2798699
• Log P: 0.40151095
• Molar Refractivity: 84.9863 cm^3
• Polarizability: 31.409258 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.13
• LOG S: -2.63
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 2