N2-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrimidine-2,4-diamine

• ChemBase ID: 666176
• Molecular Formular: C18H18N6
• Molecular Mass: 318.37572
• Monoisotopic Mass: 318.15929461
• SMILES: n1c(NC2c3c(nc(nc3)c3ccccc3)CCC2)nccc1N
• Canonical SMILES: Nc1ccnc(n1)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C18H18N6/c19-16-9-10-20-18(24-16)23-15-8-4-7-14-13(15)11-21-17(22-14)12-5-2-1-3-6-12/h1-3,5-6,9-11,15H,4,7-8H2,(H3,19,20,23,24)
• InChIKey: PANBIEXJFHPOHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: N2-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrimidine-2,4-diamine
• Synonyms: N~2~-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.206093
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7928504
• LogD (pH = 7.4): 2.8132684
• Log P: 3.0423372
• Molar Refractivity: 106.322 cm^3
• Polarizability: 35.45118 Å^3
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.83
• LOG S: -3.08
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 3