2-methyl-6-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 395660
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: n1(c2nccs2)c(CN2CC(c3nc([nH]c(=O)c3)C)CCC2)ccc1
• Canonical SMILES: O=c1cc(nc([nH]1)C)C1CCCN(C1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C18H21N5OS/c1-13-20-16(10-17(24)21-13)14-4-2-7-22(11-14)12-15-5-3-8-23(15)18-19-6-9-25-18/h3,5-6,8-10,14H,2,4,7,11-12H2,1H3,(H,20,21,24)
• InChIKey: DPTQAHFSSOALHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-methyl-6-(1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidin-3-yl)-3H-pyrimidin-4-one
• Synonyms: 2-methyl-6-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.351676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0615273
• LogD (pH = 7.4): 0.68515086
• Log P: 1.5426244
• Molar Refractivity: 109.5147 cm^3
• Polarizability: 37.444595 Å^3
• Polar Surface Area: 62.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.34
• LOG S: -2.94
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4