4-(1H-imidazol-1-yl)-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid

• ChemBase ID: 760930
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: n1c(nc(cc1N1CCC(n2cncc2)(C(=O)O)CC1)C)N1CCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCC1)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C18H24N6O2/c1-14-12-15(21-17(20-14)23-7-2-3-8-23)22-9-4-18(5-10-22,16(25)26)24-11-6-19-13-24/h6,11-13H,2-5,7-10H2,1H3,(H,25,26)
• InChIKey: RLWGEKWVKFOBBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(imidazol-1-yl)-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid
• Synonyms: 4-(1H-imidazol-1-yl)-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.0
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 1.87

JChem

• Molar Refractivity: 99.4684 cm^3
• Polarizability: 36.501675 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.2696412
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.8222178
• LogD (pH = 7.4): -0.1635666
• Log P: -0.15519223