N-phenyl-5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]pyrimidin-2-amine

• ChemBase ID: 836166
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)CC(OCCC1)CN1CCCC1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C21H27N5O2/c27-20(17-13-22-21(23-14-17)24-18-7-2-1-3-8-18)26-11-6-12-28-19(16-26)15-25-9-4-5-10-25/h1-3,7-8,13-14,19H,4-6,9-12,15-16H2,(H,22,23,24)
• InChIKey: RGSOBFZWMYJOKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]pyrimidin-2-amine
• IUPAC Traditional name: N-phenyl-5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]pyrimidin-2-amine
• Synonyms: N-phenyl-5-{[2-(1-pyrrolidinylmethyl)-1,4-oxazepan-4-yl]carbonyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.810668
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1722858
• LogD (pH = 7.4): 0.5556151
• Log P: 1.792108
• Molar Refractivity: 109.1965 cm^3
• Polarizability: 41.286697 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.72
• LOG S: -2.6
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 5