4,5-dimethyl-6-{4-[1-(propan-2-yl)piperidine-3-carbonyl]piperazin-1-yl}pyrimidine

• ChemBase ID: 324677
• Molecular Formular: C19H31N5O
• Molecular Mass: 345.48234
• Monoisotopic Mass: 345.25286064
• SMILES: c1(c(c(ncn1)C)C)N1CCN(C(=O)C2CN(C(C)C)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)N1CCN(CC1)c1ncnc(c1C)C
• InChI: InChI=1S/C19H31N5O/c1-14(2)24-7-5-6-17(12-24)19(25)23-10-8-22(9-11-23)18-15(3)16(4)20-13-21-18/h13-14,17H,5-12H2,1-4H3
• InChIKey: IMOTYYFZTKBWDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-6-{4-[1-(propan-2-yl)piperidine-3-carbonyl]piperazin-1-yl}pyrimidine
• IUPAC Traditional name: 4-[4-(1-isopropylpiperidine-3-carbonyl)piperazin-1-yl]-5,6-dimethylpyrimidine
• Synonyms: 4-{4-[(1-isopropyl-3-piperidinyl)carbonyl]-1-piperazinyl}-5,6-dimethylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.9752662
• LogD (pH = 7.4): -0.29356107
• Log P: 1.8869586
• Molar Refractivity: 102.1581 cm^3
• Polarizability: 38.421127 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.62
• LOG S: -3.1
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3