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

• ChemBase ID: 655382
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: c1([nH]c(=O)cc(n1)COC)c1cc(CN(C2c3c(CCC2)cccc3)C)ccc1
• Canonical SMILES: COCc1cc(=O)[nH]c(n1)c1cccc(c1)CN(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C24H27N3O2/c1-27(22-12-6-9-18-8-3-4-11-21(18)22)15-17-7-5-10-19(13-17)24-25-20(16-29-2)14-23(28)26-24/h3-5,7-8,10-11,13-14,22H,6,9,12,15-16H2,1-2H3,(H,25,26,28)
• InChIKey: WHLMLCCYCDJMDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.726848
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.56334037
• LogD (pH = 7.4): 2.1128087
• Log P: 3.2112546
• Molar Refractivity: 117.4713 cm^3
• Polarizability: 44.387894 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.16
• LOG S: -4.74
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6