N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-3-(2-oxoazepan-1-yl)propanamide

• ChemBase ID: 834254
• Molecular Formular: C18H27N5O3
• Molecular Mass: 361.43868
• Monoisotopic Mass: 361.21138975
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)CCN1C(=O)CCCCC1
• Canonical SMILES: O=C(CCN1CCCCCC1=O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C18H27N5O3/c24-17(5-7-23-6-3-1-2-4-18(23)25)19-13-15-12-16(21-14-20-15)22-8-10-26-11-9-22/h12,14H,1-11,13H2,(H,19,24)
• InChIKey: PQGPNIFSAZDOSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-3-(2-oxoazepan-1-yl)propanamide
• IUPAC Traditional name: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-3-(2-oxoazepan-1-yl)propanamide
• Synonyms: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-3-(2-oxo-1-azepanyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.113254
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.0063866107
• LogD (pH = 7.4): 0.031045338
• Log P: 0.03136918
• Molar Refractivity: 98.4308 cm^3
• Polarizability: 37.159008 Å^3
• Polar Surface Area: 87.66 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: -1.04
• LOG S: -2.26
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6