2-(4-{[2-(2-aminoethyl)morpholin-4-yl]methyl}phenyl)-6-butyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 382789
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1ccc(CN2CC(OCC2)CCN)cc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCOC(C1)CCN
• InChI: InChI=1S/C21H30N4O2/c1-2-3-4-18-13-20(26)24-21(23-18)17-7-5-16(6-8-17)14-25-11-12-27-19(15-25)9-10-22/h5-8,13,19H,2-4,9-12,14-15,22H2,1H3,(H,23,24,26)
• InChIKey: JMESWPVNIHBDIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[2-(2-aminoethyl)morpholin-4-yl]methyl}phenyl)-6-butyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-(4-{[2-(2-aminoethyl)morpholin-4-yl]methyl}phenyl)-6-butyl-3H-pyrimidin-4-one
• Synonyms: 2-(4-{[2-(2-aminoethyl)morpholin-4-yl]methyl}phenyl)-6-butylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.042252
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.780244
• LogD (pH = 7.4): -0.49921283
• Log P: 1.1992742
• Molar Refractivity: 109.6679 cm^3
• Polarizability: 41.916866 Å^3
• Polar Surface Area: 79.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.3
• LOG S: -3.86
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 8