2-methyl-4-(piperidin-4-yl)-6-[3-(pyridine-2-carbonyl)piperidin-1-yl]pyrimidine

• ChemBase ID: 788830
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)N1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C21H27N5O/c1-15-24-19(16-7-10-22-11-8-16)13-20(25-15)26-12-4-5-17(14-26)21(27)18-6-2-3-9-23-18/h2-3,6,9,13,16-17,22H,4-5,7-8,10-12,14H2,1H3
• InChIKey: HXHRBEHGIMNVSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(piperidin-4-yl)-6-[3-(pyridine-2-carbonyl)piperidin-1-yl]pyrimidine
• IUPAC Traditional name: 2-methyl-4-(piperidin-4-yl)-6-[3-(pyridine-2-carbonyl)piperidin-1-yl]pyrimidine
• Synonyms: [1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)piperidin-3-yl](pyridin-2-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.154649
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8859846
• LogD (pH = 7.4): 0.09265378
• Log P: 2.5892024
• Molar Refractivity: 106.628 cm^3
• Polarizability: 40.438652 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.55
• LOG S: -3.04
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4