6-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-N-(propan-2-yl)pyrimidin-4-amine

• ChemBase ID: 688835
• Molecular Formular: C18H28N6O
• Molecular Mass: 344.45452
• Monoisotopic Mass: 344.23245955
• SMILES: c1(C2CN(c3cc(ncn3)NC(C)C)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)c1ncnc(c1)NC(C)C
• InChI: InChI=1S/C18H28N6O/c1-14(2)22-16-11-17(21-13-20-16)24-7-4-5-15(12-24)18-19-6-8-23(18)9-10-25-3/h6,8,11,13-15H,4-5,7,9-10,12H2,1-3H3,(H,20,21,22)
• InChIKey: LFVOTYXHLVCTMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-N-(propan-2-yl)pyrimidin-4-amine
• IUPAC Traditional name: N-isopropyl-6-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• Synonyms: N-isopropyl-6-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.13724692
• LogD (pH = 7.4): 1.9381626
• Log P: 2.1997604
• Molar Refractivity: 102.117 cm^3
• Polarizability: 37.286446 Å^3
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.56
• LOG S: -3.9
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 7