N4-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine

• ChemBase ID: 363768
• Molecular Formular: C18H25N9
• Molecular Mass: 367.4514
• Monoisotopic Mass: 367.22329185
• SMILES: n1nc2c(n1CCCNc1nc(nc(N3CCN(CC3)C)c1)N)cccc2
• Canonical SMILES: CN1CCN(CC1)c1cc(NCCCn2nnc3c2cccc3)nc(n1)N
• InChI: InChI=1S/C18H25N9/c1-25-9-11-26(12-10-25)17-13-16(21-18(19)22-17)20-7-4-8-27-15-6-3-2-5-14(15)23-24-27/h2-3,5-6,13H,4,7-12H2,1H3,(H3,19,20,21,22)
• InChIKey: RSWVLSWHOZHNCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[3-(1,2,3-benzotriazol-1-yl)propyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
• Synonyms: N~4~-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.052717
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.2094864
• LogD (pH = 7.4): 1.4429425
• Log P: 1.8298452
• Molar Refractivity: 120.8387 cm^3
• Polarizability: 40.433414 Å^3
• Polar Surface Area: 101.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.99
• LOG S: -2.57
• Polar Surface Area: 101.02 Å^2
• Rotatable Bonds: 6