6-(propan-2-yloxy)-N4-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrimidine-2,4-diamine

• ChemBase ID: 753857
• Molecular Formular: C15H18N8O
• Molecular Mass: 326.35642
• Monoisotopic Mass: 326.16035724
• SMILES: n1c(nc(cc1OC(C)C)NCc1cc(c2nnn[nH]2)ccc1)N
• Canonical SMILES: CC(Oc1cc(NCc2cccc(c2)c2[nH]nnn2)nc(n1)N)C
• InChI: InChI=1S/C15H18N8O/c1-9(2)24-13-7-12(18-15(16)19-13)17-8-10-4-3-5-11(6-10)14-20-22-23-21-14/h3-7,9H,8H2,1-2H3,(H3,16,17,18,19)(H,20,21,22,23)
• InChIKey: UMDOYEPRWOZRJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(propan-2-yloxy)-N4-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-isopropoxy-N4-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrimidine-2,4-diamine
• Synonyms: 6-isopropoxy-N~4~-[3-(1H-tetrazol-5-yl)benzyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.6302814
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 0.020702895
• LogD (pH = 7.4): 0.5191285
• Log P: 0.132303
• Molar Refractivity: 105.7949 cm^3
• Polarizability: 33.804646 Å^3
• Polar Surface Area: 127.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.58
• LOG S: -3.79
• Polar Surface Area: 127.52 Å^2
• Rotatable Bonds: 6