5-({[(2-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 532562
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1(ncc(CN(Cc2c(OC)cccc2)CC=C)cn1)NC(C)C
• Canonical SMILES: C=CCN(Cc1ccccc1OC)Cc1cnc(nc1)NC(C)C
• InChI: InChI=1S/C19H26N4O/c1-5-10-23(14-17-8-6-7-9-18(17)24-4)13-16-11-20-19(21-12-16)22-15(2)3/h5-9,11-12,15H,1,10,13-14H2,2-4H3,(H,20,21,22)
• InChIKey: QVYCYJJLWDECHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[(2-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-isopropyl-5-({[(2-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)pyrimidin-2-amine
• Synonyms: 5-{[allyl(2-methoxybenzyl)amino]methyl}-N-isopropylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.503505
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9099997
• LogD (pH = 7.4): 3.1198578
• Log P: 3.214131
• Molar Refractivity: 100.8107 cm^3
• Polarizability: 37.814053 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: 3.63
• LOG S: -3.67
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 9