4-methyl-2-(piperidin-1-yl)-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]pyrimidine

• ChemBase ID: 489355
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(C(=O)N2CCC(CC2)c2ccncc2)c(nc(nc1)N1CCCCC1)C
• Canonical SMILES: O=C(c1cnc(nc1C)N1CCCCC1)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C21H27N5O/c1-16-19(15-23-21(24-16)26-11-3-2-4-12-26)20(27)25-13-7-18(8-14-25)17-5-9-22-10-6-17/h5-6,9-10,15,18H,2-4,7-8,11-14H2,1H3
• InChIKey: BKJWHTZUGCTGNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(piperidin-1-yl)-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]pyrimidine
• IUPAC Traditional name: 4-methyl-2-(piperidin-1-yl)-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]pyrimidine
• Synonyms: 4-methyl-2-(1-piperidinyl)-5-{[4-(4-pyridinyl)-1-piperidinyl]carbonyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0538414
• LogD (pH = 7.4): 2.1680844
• Log P: 2.1698108
• Molar Refractivity: 107.3309 cm^3
• Polarizability: 39.930515 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.34
• LOG S: -2.56
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3