N4-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase ID: 406887
• Molecular Formular: C17H21N7
• Molecular Mass: 323.39554
• Monoisotopic Mass: 323.18584371
• SMILES: c12nc(cn1cccn2)C(Nc1nc(nc2c1CCCC2)N)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)Nc1nc(N)nc2c1CCCC2
• InChI: InChI=1S/C17H21N7/c1-2-12(14-10-24-9-5-8-19-17(24)22-14)20-15-11-6-3-4-7-13(11)21-16(18)23-15/h5,8-10,12H,2-4,6-7H2,1H3,(H3,18,20,21,23)
• InChIKey: RLOMOCNDZNVUMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC Traditional name: N4-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• Synonyms: N~4~-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.417625
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.31934637
• LogD (pH = 7.4): 1.634472
• Log P: 2.024282
• Molar Refractivity: 96.7743 cm^3
• Polarizability: 34.49615 Å^3
• Polar Surface Area: 94.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.94
• LOG S: -3.72
• Polar Surface Area: 94.02 Å^2
• Rotatable Bonds: 4