4-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1H-imidazol-2-yl}-2-(propan-2-yl)pyrimidine

• ChemBase ID: 831987
• Molecular Formular: C18H24N6
• Molecular Mass: 324.42336
• Monoisotopic Mass: 324.2062448
• SMILES: n1n(c(cc1C)C)CCCn1c(c2nc(ncc2)C(C)C)ncc1
• Canonical SMILES: Cc1nn(c(c1)C)CCCn1ccnc1c1ccnc(n1)C(C)C
• InChI: InChI=1S/C18H24N6/c1-13(2)17-19-7-6-16(21-17)18-20-8-11-23(18)9-5-10-24-15(4)12-14(3)22-24/h6-8,11-13H,5,9-10H2,1-4H3
• InChIKey: KLICZACUSJPEKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1H-imidazol-2-yl}-2-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 4-{1-[3-(3,5-dimethylpyrazol-1-yl)propyl]imidazol-2-yl}-2-isopropylpyrimidine
• Synonyms: 4-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1H-imidazol-2-yl}-2-isopropylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8212724
• LogD (pH = 7.4): 2.8261707
• Log P: 2.8262334
• Molar Refractivity: 116.7282 cm^3
• Polarizability: 36.366936 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.64
• LOG S: -3.82
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 6