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

• ChemBase ID: 858290
• Molecular Formular: C20H18N6O
• Molecular Mass: 358.39652
• Monoisotopic Mass: 358.15420923
• SMILES: c12c(non1)ccc(c2)CNC1c2c(nc(nc2)c2cnccc2)CCC1
• Canonical SMILES: c1ccc(cn1)c1ncc2c(n1)CCCC2NCc1ccc2c(c1)non2
• InChI: InChI=1S/C20H18N6O/c1-4-16(22-10-13-6-7-18-19(9-13)26-27-25-18)15-12-23-20(24-17(15)5-1)14-3-2-8-21-11-14/h2-3,6-9,11-12,16,22H,1,4-5,10H2
• InChIKey: SWPKHTDZPQIMLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.018659696
• LogD (pH = 7.4): 1.7153151
• Log P: 2.798431
• Molar Refractivity: 111.6719 cm^3
• Polarizability: 40.08496 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.51
• LOG S: -3.27
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4