1-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}-1,4-diazepan-6-ol

• ChemBase ID: 458455
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: c1(c2c3c(ccc2)cccc3)ncc(CN2CC(O)CNCC2)cn1
• Canonical SMILES: OC1CNCCN(C1)Cc1cnc(nc1)c1cccc2c1cccc2
• InChI: InChI=1S/C20H22N4O/c25-17-12-21-8-9-24(14-17)13-15-10-22-20(23-11-15)19-7-3-5-16-4-1-2-6-18(16)19/h1-7,10-11,17,21,25H,8-9,12-14H2
• InChIKey: BEZBYCQGCOXBBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}-1,4-diazepan-6-ol
• Synonyms: 1-{[2-(1-naphthyl)pyrimidin-5-yl]methyl}-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.524662
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7691718
• LogD (pH = 7.4): 0.08703512
• Log P: 2.1190646
• Molar Refractivity: 109.8442 cm^3
• Polarizability: 40.39162 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.1
• LOG S: -2.42
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 3