N-(1-benzofuran-2-ylmethyl)-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase ID: 358325
• Molecular Formular: C22H20N4O
• Molecular Mass: 356.4204
• Monoisotopic Mass: 356.16371128
• SMILES: n1c(ncc2c1CCCC2NCc1oc2c(c1)cccc2)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1ncc2c(n1)CCCC2NCc1cc2c(o1)cccc2
• InChI: InChI=1S/C22H20N4O/c1-2-9-21-15(5-1)11-17(27-21)13-24-19-7-3-8-20-18(19)14-25-22(26-20)16-6-4-10-23-12-16/h1-2,4-6,9-12,14,19,24H,3,7-8,13H2
• InChIKey: PAFGPVQVVACNBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzofuran-2-ylmethyl)-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC Traditional name: N-(1-benzofuran-2-ylmethyl)-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• Synonyms: N-(1-benzofuran-2-ylmethyl)-2-(3-pyridinyl)-5,6,7,8-tetrahydro-5-quinazolinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1514761
• LogD (pH = 7.4): 2.8815784
• Log P: 3.4277825
• Molar Refractivity: 114.3137 cm^3
• Polarizability: 41.86554 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.46
• LOG S: -4.29
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 4