1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-phenylpiperidine-4-carbonitrile

• ChemBase ID: 836577
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: C(=O)(N1CCC(C#N)(CC1)c1ccccc1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC(CC1)(C#N)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-2-21-18-22-12-15(13-23-18)17(25)24-10-8-19(14-20,9-11-24)16-6-4-3-5-7-16/h3-7,12-13H,2,8-11H2,1H3,(H,21,22,23)
• InChIKey: SGBMVKCRBOCMNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-phenylpiperidine-4-carbonitrile
• IUPAC Traditional name: 1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-phenylpiperidine-4-carbonitrile
• Synonyms: 1-{[2-(ethylamino)-5-pyrimidinyl]carbonyl}-4-phenyl-4-piperidinecarbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3220625
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6768904
• LogD (pH = 7.4): 1.6769767
• Log P: 1.6769778
• Molar Refractivity: 98.4397 cm^3
• Polarizability: 35.954597 Å^3
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.6
• LOG S: -2.42
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 4