N-(1-{2-[(prop-2-en-1-yl)amino]benzoyl}piperidin-4-yl)pyrimidin-2-amine

• ChemBase ID: 499611
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: C(=O)(c1c(NCC=C)cccc1)N1CCC(Nc2ncccn2)CC1
• Canonical SMILES: C=CCNc1ccccc1C(=O)N1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C19H23N5O/c1-2-10-20-17-7-4-3-6-16(17)18(25)24-13-8-15(9-14-24)23-19-21-11-5-12-22-19/h2-7,11-12,15,20H,1,8-10,13-14H2,(H,21,22,23)
• InChIKey: IDZJCSUNJDEKFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{2-[(prop-2-en-1-yl)amino]benzoyl}piperidin-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-{1-[2-(prop-2-en-1-ylamino)benzoyl]piperidin-4-yl}pyrimidin-2-amine
• Synonyms: N-{1-[2-(allylamino)benzoyl]piperidin-4-yl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.167865
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.159417
• LogD (pH = 7.4): 2.1631546
• Log P: 2.1632025
• Molar Refractivity: 102.6114 cm^3
• Polarizability: 37.00701 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.8
• LOG S: -3.2
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 6