4-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-methyl-6-(propan-2-yl)pyrimidine

• ChemBase ID: 397143
• Molecular Formular: C20H29N5
• Molecular Mass: 339.47776
• Monoisotopic Mass: 339.24229595
• SMILES: c1(n(CC2CC2)ccn1)C1CN(c2nc(nc(c2)C(C)C)C)CCC1
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H29N5/c1-14(2)18-11-19(23-15(3)22-18)24-9-4-5-17(13-24)20-21-8-10-25(20)12-16-6-7-16/h8,10-11,14,16-17H,4-7,9,12-13H2,1-3H3
• InChIKey: BHMMTASVBVGFJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-methyl-6-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 4-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-6-isopropyl-2-methylpyrimidine
• Synonyms: 4-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-6-isopropyl-2-methylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.00435
• LogD (pH = 7.4): 3.986608
• Log P: 4.1749697
• Molar Refractivity: 101.7581 cm^3
• Polarizability: 38.249405 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.71
• LOG S: -3.99
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5