N4-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrimidine-4,6-diamine

• ChemBase ID: 433611
• Molecular Formular: C18H18N6
• Molecular Mass: 318.37572
• Monoisotopic Mass: 318.15929461
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1Nc1ncnc(c1)N
• Canonical SMILES: Nc1ncnc(c1)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C18H18N6/c19-16-9-17(22-11-21-16)23-14-7-4-8-15-13(14)10-20-18(24-15)12-5-2-1-3-6-12/h1-3,5-6,9-11,14H,4,7-8H2,(H3,19,21,22,23)
• InChIKey: MQDQBLHTWMVSCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrimidine-4,6-diamine
• Synonyms: N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.01252
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.374033
• LogD (pH = 7.4): 2.7512202
• Log P: 3.0015538
• Molar Refractivity: 106.6895 cm^3
• Polarizability: 35.446953 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: 2.34
• LOG S: -3.52
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 3