N2-benzyl-N2,7,7-trimethyl-N5-(piperidin-4-yl)-5,6,7,8-tetrahydroquinazoline-2,5-diamine

• ChemBase ID: 474967
• Molecular Formular: C23H33N5
• Molecular Mass: 379.54162
• Monoisotopic Mass: 379.27359608
• SMILES: c1(nc2c(C(NC3CCNCC3)CC(C2)(C)C)cn1)N(Cc1ccccc1)C
• Canonical SMILES: CN(c1ncc2c(n1)CC(CC2NC1CCNCC1)(C)C)Cc1ccccc1
• InChI: InChI=1S/C23H33N5/c1-23(2)13-20(26-18-9-11-24-12-10-18)19-15-25-22(27-21(19)14-23)28(3)16-17-7-5-4-6-8-17/h4-8,15,18,20,24,26H,9-14,16H2,1-3H3
• InChIKey: QBPISKLZIJFBTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-benzyl-N2,7,7-trimethyl-N5-(piperidin-4-yl)-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• IUPAC Traditional name: N2-benzyl-N2,7,7-trimethyl-N5-(piperidin-4-yl)-6,8-dihydro-5H-quinazoline-2,5-diamine
• Synonyms: N~2~-benzyl-N~2~,7,7-trimethyl-N~5~-piperidin-4-yl-5,6,7,8-tetrahydroquinazoline-2,5-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2018003
• LogD (pH = 7.4): -0.03963934
• Log P: 3.2129207
• Molar Refractivity: 115.8956 cm^3
• Polarizability: 44.749866 Å^3
• Polar Surface Area: 53.08 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: 4.26
• LOG S: -4.6
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 5