N-benzyl-5-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase ID: 364045
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(onc(c1)C)C1N(Cc2cnc(nc2)NCc2ccccc2)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-15-10-19(26-24-15)18-8-5-9-25(18)14-17-12-22-20(23-13-17)21-11-16-6-3-2-4-7-16/h2-4,6-7,10,12-13,18H,5,8-9,11,14H2,1H3,(H,21,22,23)
• InChIKey: AGKOTXZNINBONN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC Traditional name: N-benzyl-5-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}pyrimidin-2-amine
• Synonyms: N-benzyl-5-{[2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]methyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.624538
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.727572
• LogD (pH = 7.4): 2.2426682
• Log P: 2.4731238
• Molar Refractivity: 103.7522 cm^3
• Polarizability: 38.447697 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.72
• LOG S: -2.21
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 6