2-[4-(azepan-1-ylmethyl)phenyl]-6-cyclopentyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 379918
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: n1c([nH]c(=O)cc1C1CCCC1)c1ccc(CN2CCCCCC2)cc1
• Canonical SMILES: O=c1[nH]c(nc(c1)C1CCCC1)c1ccc(cc1)CN1CCCCCC1
• InChI: InChI=1S/C22H29N3O/c26-21-15-20(18-7-3-4-8-18)23-22(24-21)19-11-9-17(10-12-19)16-25-13-5-1-2-6-14-25/h9-12,15,18H,1-8,13-14,16H2,(H,23,24,26)
• InChIKey: MCMNMXQHPJFGBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(azepan-1-ylmethyl)phenyl]-6-cyclopentyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-[4-(azepan-1-ylmethyl)phenyl]-6-cyclopentyl-3H-pyrimidin-4-one
• Synonyms: 2-[4-(1-azepanylmethyl)phenyl]-6-cyclopentyl-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.86916
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.71945983
• LogD (pH = 7.4): 2.0191803
• Log P: 3.2379854
• Molar Refractivity: 107.5204 cm^3
• Polarizability: 40.823463 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.46
• LOG S: -5.57
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4