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

• ChemBase ID: 494193
• Molecular Formular: C19H27N5
• Molecular Mass: 325.45118
• Monoisotopic Mass: 325.22664589
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C19H27N5/c1-14(2)17-12-19(22-16(4)21-17)24-10-8-23(9-11-24)13-18-15(3)6-5-7-20-18/h5-7,12,14H,8-11,13H2,1-4H3
• InChIKey: DQRZBJRZHCIILR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5950155
• LogD (pH = 7.4): 3.623339
• Log P: 3.7481945
• Molar Refractivity: 98.9065 cm^3
• Polarizability: 37.353634 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.48
• LOG S: -1.38
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4