5-({cyclopropyl[(4-ethoxyphenyl)methyl]amino}methyl)-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 643491
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: N(C1CC1)(Cc1cnc(nc1)NC(C)C)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN(C1CC1)Cc1cnc(nc1)NC(C)C
• InChI: InChI=1S/C20H28N4O/c1-4-25-19-9-5-16(6-10-19)13-24(18-7-8-18)14-17-11-21-20(22-12-17)23-15(2)3/h5-6,9-12,15,18H,4,7-8,13-14H2,1-3H3,(H,21,22,23)
• InChIKey: OIGXDYOIJYGRMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({cyclopropyl[(4-ethoxyphenyl)methyl]amino}methyl)-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 5-({cyclopropyl[(4-ethoxyphenyl)methyl]amino}methyl)-N-isopropylpyrimidin-2-amine
• Synonyms: 5-{[cyclopropyl(4-ethoxybenzyl)amino]methyl}-N-isopropylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.503505
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0666472
• LogD (pH = 7.4): 2.787938
• Log P: 3.3052537
• Molar Refractivity: 103.6078 cm^3
• Polarizability: 39.162354 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.74
• LOG S: -3.87
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 9