4-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}pyrimidin-2-amine

• ChemBase ID: 501323
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: n1c(nccc1C1CCN(CC1)C/C=C/c1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCC(CC1)c1ccnc(n1)N
• InChI: InChI=1S/C19H24N4O/c1-24-17-6-4-15(5-7-17)3-2-12-23-13-9-16(10-14-23)18-8-11-21-19(20)22-18/h2-8,11,16H,9-10,12-14H2,1H3,(H2,20,21,22)/b3-2+
• InChIKey: MRJKZQIOWSVZDP-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}pyrimidin-2-amine
• IUPAC Traditional name: 4-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}pyrimidin-2-amine
• Synonyms: 4-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.753668
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.0650937
• LogD (pH = 7.4): 1.7110301
• Log P: 2.694309
• Molar Refractivity: 99.0809 cm^3
• Polarizability: 37.08051 Å^3
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.06
• LOG S: -2.32
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 5