N-{[1-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)piperidin-3-yl]methyl}furan-2-carboxamide

• ChemBase ID: 473458
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: c1(C(=O)N2CC(CNC(=O)c3occc3)CCC2)nc(nc2c1CCCC2)N
• Canonical SMILES: Nc1nc2CCCCc2c(n1)C(=O)N1CCCC(C1)CNC(=O)c1ccco1
• InChI: InChI=1S/C20H25N5O3/c21-20-23-15-7-2-1-6-14(15)17(24-20)19(27)25-9-3-5-13(12-25)11-22-18(26)16-8-4-10-28-16/h4,8,10,13H,1-3,5-7,9,11-12H2,(H,22,26)(H2,21,23,24)
• InChIKey: WYPHIHJFJUFLFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)piperidin-3-yl]methyl}furan-2-carboxamide
• IUPAC Traditional name: N-{[1-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)piperidin-3-yl]methyl}furan-2-carboxamide
• Synonyms: N-({1-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)carbonyl]piperidin-3-yl}methyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.025204
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3558657
• LogD (pH = 7.4): 1.356207
• Log P: 1.3562114
• Molar Refractivity: 105.5331 cm^3
• Polarizability: 38.693253 Å^3
• Polar Surface Area: 114.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.44
• LOG S: -3.23
• Polar Surface Area: 114.35 Å^2
• Rotatable Bonds: 4