5-({[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]amino}methyl)-N-methylfuran-2-carboxamide

• ChemBase ID: 357221
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: n1c(nc2c(c1NCc1oc(C(=O)NC)cc1)CCCC2)N(C)C
• Canonical SMILES: CNC(=O)c1ccc(o1)CNc1nc(nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C17H23N5O2/c1-18-16(23)14-9-8-11(24-14)10-19-15-12-6-4-5-7-13(12)20-17(21-15)22(2)3/h8-9H,4-7,10H2,1-3H3,(H,18,23)(H,19,20,21)
• InChIKey: UVBZDPCVVSRBNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]amino}methyl)-N-methylfuran-2-carboxamide
• IUPAC Traditional name: 5-({[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]amino}methyl)-N-methylfuran-2-carboxamide
• Synonyms: 5-({[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]amino}methyl)-N-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8064995
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.45104575
• LogD (pH = 7.4): 1.7677993
• Log P: 2.0090084
• Molar Refractivity: 95.5187 cm^3
• Polarizability: 33.99408 Å^3
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.32
• LOG S: -3.58
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 5