N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-[(prop-2-en-1-yl)amino]benzamide

• ChemBase ID: 860550
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: n1c2c(c(nc1CNC(=O)c1c(NCC=C)cccc1)C)CCCC2
• Canonical SMILES: C=CCNc1ccccc1C(=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H24N4O/c1-3-12-21-17-10-6-5-9-16(17)20(25)22-13-19-23-14(2)15-8-4-7-11-18(15)24-19/h3,5-6,9-10,21H,1,4,7-8,11-13H2,2H3,(H,22,25)
• InChIKey: BGPYIXOBZOSPBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-[(prop-2-en-1-yl)amino]benzamide
• IUPAC Traditional name: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-(prop-2-en-1-ylamino)benzamide
• Synonyms: 2-(allylamino)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.081859
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6890028
• LogD (pH = 7.4): 3.689695
• Log P: 3.6897037
• Molar Refractivity: 101.8271 cm^3
• Polarizability: 37.473095 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.46
• LOG S: -4.61
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6