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

• ChemBase ID: 391650
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: c1(nc(nc(c1)C1CN(CCC(=O)NCC)CCC1)C)N1CCOCC1
• Canonical SMILES: CCNC(=O)CCN1CCCC(C1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C19H31N5O2/c1-3-20-19(25)6-8-23-7-4-5-16(14-23)17-13-18(22-15(2)21-17)24-9-11-26-12-10-24/h13,16H,3-12,14H2,1-2H3,(H,20,25)
• InChIKey: MZOFMNSAHCBELB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.334675
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6247336
• LogD (pH = 7.4): 0.22119959
• Log P: 1.3701813
• Molar Refractivity: 103.5786 cm^3
• Polarizability: 39.12227 Å^3
• Polar Surface Area: 70.59 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: 0.05
• LOG S: -3.19
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 6