2-[3-({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)phenyl]-6-(methoxymethyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 720888
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1([nH]c(=O)cc(n1)COC)c1cc(CN(CCn2nccc2)CC)ccc1
• Canonical SMILES: COCc1cc(=O)[nH]c(n1)c1cccc(c1)CN(CCn1cccn1)CC
• InChI: InChI=1S/C20H25N5O2/c1-3-24(10-11-25-9-5-8-21-25)14-16-6-4-7-17(12-16)20-22-18(15-27-2)13-19(26)23-20/h4-9,12-13H,3,10-11,14-15H2,1-2H3,(H,22,23,26)
• InChIKey: VGQNPTASCZVTJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)phenyl]-6-(methoxymethyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-[3-({ethyl[2-(pyrazol-1-yl)ethyl]amino}methyl)phenyl]-6-(methoxymethyl)-3H-pyrimidin-4-one
• Synonyms: 2-[3-({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)phenyl]-6-(methoxymethyl)-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 118.4179 cm^3
• Polarizability: 40.074024 Å^3
• Polar Surface Area: 71.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 9.178252
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2593015
• LogD (pH = 7.4): 0.47086382
• Log P: 1.3060688

供应商提供(Chembridge)

• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 9
• H Acceptors: 5
• H Donor: 1
• Log P: 1.36
• LOG S: -3.04