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

• ChemBase ID: 787650
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: c1([nH]c(=O)cc(n1)COC)c1ccc(CN2C(c3cnccc3)CCCC2)cc1
• Canonical SMILES: COCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C23H26N4O2/c1-29-16-20-13-22(28)26-23(25-20)18-9-7-17(8-10-18)15-27-12-3-2-6-21(27)19-5-4-11-24-14-19/h4-5,7-11,13-14,21H,2-3,6,12,15-16H2,1H3,(H,25,26,28)
• InChIKey: CDKWDTSBJICUCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.14668
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3175107
• LogD (pH = 7.4): 1.436027
• Log P: 2.1709926
• Molar Refractivity: 114.9448 cm^3
• Polarizability: 43.55721 Å^3
• Polar Surface Area: 66.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.88
• LOG S: -2.35
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6