N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]but-3-enamide

• ChemBase ID: 841603
• Molecular Formular: C14H20N4O
• Molecular Mass: 260.3348
• Monoisotopic Mass: 260.16371128
• SMILES: c1(nc2c(C(NC(=O)CC=C)CCC2)cn1)N(C)C
• Canonical SMILES: C=CCC(=O)NC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C14H20N4O/c1-4-6-13(19)16-11-7-5-8-12-10(11)9-15-14(17-12)18(2)3/h4,9,11H,1,5-8H2,2-3H3,(H,16,19)
• InChIKey: SJTISAIYAXGENT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]but-3-enamide
• IUPAC Traditional name: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]but-3-enamide
• Synonyms: N-[2-(dimethylamino)-5,6,7,8-tetrahydro-5-quinazolinyl]-3-butenamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.124659
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4778337
• LogD (pH = 7.4): 1.4849147
• Log P: 1.4850057
• Molar Refractivity: 76.0441 cm^3
• Polarizability: 28.251734 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.15
• LOG S: -3.38
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3