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

• ChemBase ID: 314684
• Molecular Formular: C22H26N6
• Molecular Mass: 374.48204
• Monoisotopic Mass: 374.22189486
• SMILES: c1(nc2c(C(Nc3nccnc3)CC(C2)(C)C)cn1)N(Cc1ccccc1)C
• Canonical SMILES: CN(c1ncc2c(n1)CC(CC2Nc1cnccn1)(C)C)Cc1ccccc1
• InChI: InChI=1S/C22H26N6/c1-22(2)11-18(26-20-14-23-9-10-24-20)17-13-25-21(27-19(17)12-22)28(3)15-16-7-5-4-6-8-16/h4-10,13-14,18H,11-12,15H2,1-3H3,(H,24,26)
• InChIKey: QKWFWWDLLXBHPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.499468
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.3619144
• LogD (pH = 7.4): 3.3671107
• Log P: 3.3671775
• Molar Refractivity: 113.2973 cm^3
• Polarizability: 42.135654 Å^3
• Polar Surface Area: 66.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.97
• LOG S: -5.32
• Polar Surface Area: 66.83 Å^2
• Rotatable Bonds: 5