4-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-2,3-dihydro-1H-imidazol-2-one

• ChemBase ID: 515497
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: c1(C(=O)N2CC(c3cc(nc(n3)C)N3CCCC3)CCC2)[nH]c(=O)[nH]c1
• Canonical SMILES: Cc1nc(cc(n1)N1CCCC1)C1CCCN(C1)C(=O)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H24N6O2/c1-12-20-14(9-16(21-12)23-6-2-3-7-23)13-5-4-8-24(11-13)17(25)15-10-19-18(26)22-15/h9-10,13H,2-8,11H2,1H3,(H2,19,22,26)
• InChIKey: FXBMFIXDOWERTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-2,3-dihydro-1H-imidazol-2-one
• IUPAC Traditional name: 4-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-1,3-dihydroimidazol-2-one
• Synonyms: 4-({3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)-1,3-dihydro-2H-imidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.123536
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5862026
• LogD (pH = 7.4): 1.9717528
• Log P: 1.9878243
• Molar Refractivity: 99.071 cm^3
• Polarizability: 36.550343 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.3
• LOG S: -2.91
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 3