1-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-3-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}urea

• ChemBase ID: 702986
• Molecular Formular: C17H19N5O3S
• Molecular Mass: 373.42946
• Monoisotopic Mass: 373.12086049
• SMILES: n12c(=O)c(cnc1scc2)NC(=O)NCC(N1CCCC1)c1occc1
• Canonical SMILES: O=C(Nc1cnc2n(c1=O)ccs2)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C17H19N5O3S/c23-15-12(10-19-17-22(15)7-9-26-17)20-16(24)18-11-13(14-4-3-8-25-14)21-5-1-2-6-21/h3-4,7-10,13H,1-2,5-6,11H2,(H2,18,20,24)
• InChIKey: RNPXXCYGRQKYRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-3-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}urea
• IUPAC Traditional name: 1-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-3-{5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}urea
• Synonyms: N-[2-(2-furyl)-2-pyrrolidin-1-ylethyl]-N'-(5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.357471
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.440629
• LogD (pH = 7.4): 0.31764168
• Log P: 0.9811145
• Molar Refractivity: 98.6912 cm^3
• Polarizability: 37.419106 Å^3
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.5
• LOG S: -2.81
• Polar Surface Area: 91.88 Å^2
• Rotatable Bonds: 5