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

• ChemBase ID: 588084
• Molecular Formular: C21H29N3O
• Molecular Mass: 339.47446
• Monoisotopic Mass: 339.23106256
• SMILES: c1(nc(cc(=O)[nH]1)CC(C)C)c1c(CN2CCCCCC2)cccc1
• Canonical SMILES: CC(Cc1cc(=O)[nH]c(n1)c1ccccc1CN1CCCCCC1)C
• InChI: InChI=1S/C21H29N3O/c1-16(2)13-18-14-20(25)23-21(22-18)19-10-6-5-9-17(19)15-24-11-7-3-4-8-12-24/h5-6,9-10,14,16H,3-4,7-8,11-13,15H2,1-2H3,(H,22,23,25)
• InChIKey: ZGUDNZSMRPTZMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.875032
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68385947
• LogD (pH = 7.4): 2.0440705
• Log P: 3.2585454
• Molar Refractivity: 104.7986 cm^3
• Polarizability: 39.71398 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.05
• LOG S: -5.13
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5