1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase ID: 515606
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: n1c(ncc(CN2CCN(Cc3cnccc3)CCC2)c1)COC
• Canonical SMILES: COCc1ncc(cn1)CN1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C18H25N5O/c1-24-15-18-20-11-17(12-21-18)14-23-7-3-6-22(8-9-23)13-16-4-2-5-19-10-16/h2,4-5,10-12H,3,6-9,13-15H2,1H3
• InChIKey: BHLRCBOFWAHVAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-(pyridin-3-ylmethyl)-1,4-diazepane
• Synonyms: 1-{[2-(methoxymethyl)-5-pyrimidinyl]methyl}-4-(3-pyridinylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.1461
• LogD (pH = 7.4): -0.33840358
• Log P: 0.64960486
• Molar Refractivity: 95.714 cm^3
• Polarizability: 36.81534 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.77
• LOG S: 0.48
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 6