6-(2-aminoethyl)-2-(3-{[propyl(pyridin-2-ylmethyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 449266
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1([nH]c(=O)cc(n1)CCN)c1cc(CN(Cc2ncccc2)CCC)ccc1
• Canonical SMILES: CCCN(Cc1ccccn1)Cc1cccc(c1)c1nc(CCN)cc(=O)[nH]1
• InChI: InChI=1S/C22H27N5O/c1-2-12-27(16-20-8-3-4-11-24-20)15-17-6-5-7-18(13-17)22-25-19(9-10-23)14-21(28)26-22/h3-8,11,13-14H,2,9-10,12,15-16,23H2,1H3,(H,25,26,28)
• InChIKey: RMULDQPSQFVVKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-aminoethyl)-2-(3-{[propyl(pyridin-2-ylmethyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-(2-aminoethyl)-2-(3-{[propyl(pyridin-2-ylmethyl)amino]methyl}phenyl)-3H-pyrimidin-4-one
• Synonyms: 6-(2-aminoethyl)-2-(3-{[propyl(pyridin-2-ylmethyl)amino]methyl}phenyl)pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.980215
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2458053
• LogD (pH = 7.4): -0.65838087
• Log P: 0.9915124
• Molar Refractivity: 113.6547 cm^3
• Polarizability: 43.29237 Å^3
• Polar Surface Area: 83.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.26
• LOG S: -1.73
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 9