4-methyl-6-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-2-(propan-2-yl)pyrimidine

• ChemBase ID: 668219
• Molecular Formular: C24H35N5
• Molecular Mass: 393.5682
• Monoisotopic Mass: 393.28924615
• SMILES: n1c(N2CC(N3CCN(c4c(C)cccc4)CC3)CCC2)cc(nc1C(C)C)C
• Canonical SMILES: Cc1cc(nc(n1)C(C)C)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C24H35N5/c1-18(2)24-25-20(4)16-23(26-24)29-11-7-9-21(17-29)27-12-14-28(15-13-27)22-10-6-5-8-19(22)3/h5-6,8,10,16,18,21H,7,9,11-15,17H2,1-4H3
• InChIKey: PRFPNNFCZZIOPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-2-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 2-isopropyl-4-methyl-6-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}pyrimidine
• Synonyms: 2-isopropyl-4-methyl-6-{3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0811203
• LogD (pH = 7.4): 4.6782975
• Log P: 5.529926
• Molar Refractivity: 122.7018 cm^3
• Polarizability: 46.0452 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.23
• LOG S: -4.67
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4