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

• ChemBase ID: 846860
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: n1c([nH]c(=O)cc1C(C)C)c1cc(CN2CCCCCC2)ccc1
• Canonical SMILES: O=c1[nH]c(nc(c1)C(C)C)c1cccc(c1)CN1CCCCCC1
• InChI: InChI=1S/C20H27N3O/c1-15(2)18-13-19(24)22-20(21-18)17-9-7-8-16(12-17)14-23-10-5-3-4-6-11-23/h7-9,12-13,15H,3-6,10-11,14H2,1-2H3,(H,21,22,24)
• InChIKey: ZYLZJBFDGQZYMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.826098
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36794925
• LogD (pH = 7.4): 1.8270012
• Log P: 3.0008585
• Molar Refractivity: 100.1206 cm^3
• Polarizability: 37.868725 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: 3.82
• LOG S: -4.84
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4