2-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}phenyl)-6-propyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 450811
• Molecular Formular: C23H29N5O
• Molecular Mass: 391.50926
• Monoisotopic Mass: 391.23721057
• SMILES: n1(nc(cc1C)C)C1CN(CC1)Cc1ccc(c2[nH]c(=O)cc(n2)CCC)cc1
• Canonical SMILES: CCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C23H29N5O/c1-4-5-20-13-22(29)25-23(24-20)19-8-6-18(7-9-19)14-27-11-10-21(15-27)28-17(3)12-16(2)26-28/h6-9,12-13,21H,4-5,10-11,14-15H2,1-3H3,(H,24,25,29)
• InChIKey: FBGDOMRPWQHAHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}phenyl)-6-propyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-(4-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}phenyl)-6-propyl-3H-pyrimidin-4-one
• Synonyms: 2-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}phenyl)-6-propylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.17661
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.08028723
• LogD (pH = 7.4): 1.823239
• Log P: 2.6216235
• Molar Refractivity: 128.8072 cm^3
• Polarizability: 44.019455 Å^3
• Polar Surface Area: 62.52 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: 2.86
• LOG S: -4.49
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6