2-cyclopropyl-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}pyrimidine-5-carboxamide

• ChemBase ID: 688426
• Molecular Formular: C21H32N4O
• Molecular Mass: 356.50498
• Monoisotopic Mass: 356.25761166
• SMILES: C(=O)(N(CC1(N2CCCCC2)CCCCC1)C)c1cnc(nc1)C1CC1
• Canonical SMILES: CN(C(=O)c1cnc(nc1)C1CC1)CC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C21H32N4O/c1-24(20(26)18-14-22-19(23-15-18)17-8-9-17)16-21(10-4-2-5-11-21)25-12-6-3-7-13-25/h14-15,17H,2-13,16H2,1H3
• InChIKey: NWFMNVCUZFMXDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}pyrimidine-5-carboxamide
• Synonyms: 2-cyclopropyl-N-methyl-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.64094466
• LogD (pH = 7.4): 0.8034505
• Log P: 2.8166044
• Molar Refractivity: 104.6826 cm^3
• Polarizability: 40.102104 Å^3
• Polar Surface Area: 49.33 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: 2.19
• LOG S: -3.67
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5