2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}-1-(morpholin-4-yl)ethan-1-one

• ChemBase ID: 323745
• Molecular Formular: C20H31N5O2
• Molecular Mass: 373.49244
• Monoisotopic Mass: 373.24777526
• SMILES: c1(nc(nc(c1)C1CN(CC(=O)N2CCOCC2)CCC1)C)N1CCCC1
• Canonical SMILES: O=C(N1CCOCC1)CN1CCCC(C1)c1cc(nc(n1)C)N1CCCC1
• InChI: InChI=1S/C20H31N5O2/c1-16-21-18(13-19(22-16)24-7-2-3-8-24)17-5-4-6-23(14-17)15-20(26)25-9-11-27-12-10-25/h13,17H,2-12,14-15H2,1H3
• InChIKey: GKTLUHBQMXKHRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}-1-(morpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}-1-(morpholin-4-yl)ethanone
• Synonyms: 4-({3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}acetyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.2105198
• LogD (pH = 7.4): 1.2810689
• Log P: 1.4402772
• Molar Refractivity: 106.5683 cm^3
• Polarizability: 40.237274 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.19
• LOG S: -2.94
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4