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

• ChemBase ID: 322360
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: c1([nH]c(=O)cc(n1)CCn1nccc1)c1ccc(CN2[C@H](COC)CCC2)cc1
• Canonical SMILES: COC[C@@H]1CCCN1Cc1ccc(cc1)c1nc(CCn2cccn2)cc(=O)[nH]1
• InChI: InChI=1S/C22H27N5O2/c1-29-16-20-4-2-11-26(20)15-17-5-7-18(8-6-17)22-24-19(14-21(28)25-22)9-13-27-12-3-10-23-27/h3,5-8,10,12,14,20H,2,4,9,11,13,15-16H2,1H3,(H,24,25,28)/t20-/m0/s1
• InChIKey: LVEOKWKFCQQOLT-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.782352
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3964223
• LogD (pH = 7.4): 0.15376933
• Log P: 1.2801074
• Molar Refractivity: 125.7459 cm^3
• Polarizability: 43.028404 Å^3
• Polar Surface Area: 71.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.47
• LOG S: -3.33
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 8