4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline

• ChemBase ID: 397795
• Molecular Formular: C22H27N5O3
• Molecular Mass: 409.48148
• Monoisotopic Mass: 409.21138975
• SMILES: c1(nc(C(=O)N2CCN(C(=O)c3occc3)CC2)c2c(n1)CCCC2)N1CCCC1
• Canonical SMILES: O=C(c1nc(nc2c1CCCC2)N1CCCC1)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C22H27N5O3/c28-20(18-8-5-15-30-18)25-11-13-26(14-12-25)21(29)19-16-6-1-2-7-17(16)23-22(24-19)27-9-3-4-10-27/h5,8,15H,1-4,6-7,9-14H2
• InChIKey: RJUJOLWYCSEIIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline
• IUPAC Traditional name: 4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline
• Synonyms: 4-{[4-(2-furoyl)-1-piperazinyl]carbonyl}-2-(1-pyrrolidinyl)-5,6,7,8-tetrahydroquinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2406664
• LogD (pH = 7.4): 2.240809
• Log P: 2.2408106
• Molar Refractivity: 113.5788 cm^3
• Polarizability: 41.6398 Å^3
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.16
• LOG S: -4.46
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 3