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

• ChemBase ID: 612502
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: c1(nc(nc(c1)C1CCN(C(=O)CCC2(CC2)C)CC1)C)N1CCOCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1)CCC1(C)CC1
• InChI: InChI=1S/C21H32N4O2/c1-16-22-18(15-19(23-16)24-11-13-27-14-12-24)17-4-9-25(10-5-17)20(26)3-6-21(2)7-8-21/h15,17H,3-14H2,1-2H3
• InChIKey: UNFYNPCTUAOLIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-3-(1-methylcyclopropyl)propan-1-one
• IUPAC Traditional name: 1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-3-(1-methylcyclopropyl)propan-1-one
• Synonyms: 4-(2-methyl-6-{1-[3-(1-methylcyclopropyl)propanoyl]-4-piperidinyl}-4-pyrimidinyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3228426
• LogD (pH = 7.4): 2.708978
• Log P: 2.7170289
• Molar Refractivity: 106.8027 cm^3
• Polarizability: 40.62296 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.92
• LOG S: -3.56
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5