6-(2-aminoethyl)-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]pyrimidin-4-amine

• ChemBase ID: 730864
• Molecular Formular: C19H24N6
• Molecular Mass: 336.43406
• Monoisotopic Mass: 336.2062448
• SMILES: n1(c(ncc1)C)CCC(Nc1ncnc(c1)CCN)c1ccccc1
• Canonical SMILES: NCCc1ncnc(c1)NC(c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C19H24N6/c1-15-21-10-12-25(15)11-8-18(16-5-3-2-4-6-16)24-19-13-17(7-9-20)22-14-23-19/h2-6,10,12-14,18H,7-9,11,20H2,1H3,(H,22,23,24)
• InChIKey: HPTVAOZEKXFIIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-aminoethyl)-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]pyrimidin-4-amine
• IUPAC Traditional name: 6-(2-aminoethyl)-N-[3-(2-methylimidazol-1-yl)-1-phenylpropyl]pyrimidin-4-amine
• Synonyms: 6-(2-aminoethyl)-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.028185
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5953422
• LogD (pH = 7.4): -0.9178994
• Log P: 1.4354157
• Molar Refractivity: 101.4096 cm^3
• Polarizability: 38.016735 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.45
• LOG S: -1.88
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 8