3-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase ID: 707925
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)CN1CCN(c2ncccn2)CCC1
• Canonical SMILES: O=c1[nH]c2CCCCc2cc1CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H25N5O/c25-18-16(13-15-5-1-2-6-17(15)22-18)14-23-9-4-10-24(12-11-23)19-20-7-3-8-21-19/h3,7-8,13H,1-2,4-6,9-12,14H2,(H,22,25)
• InChIKey: QMUHBLOJNCSDHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC Traditional name: 3-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}-5,6,7,8-tetrahydro-1H-quinolin-2-one
• Synonyms: 3-{[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]methyl}-5,6,7,8-tetrahydro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.592414
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3765247
• LogD (pH = 7.4): 0.39528596
• Log P: 1.3426621
• Molar Refractivity: 101.3521 cm^3
• Polarizability: 37.367752 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.02
• LOG S: -3.61
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3