N-[(1-methylpiperidin-3-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase ID: 685556
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: c1(ncc(C(=O)NCC2CN(CCC2)C)cn1)Nc1ccccc1
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C18H23N5O/c1-23-9-5-6-14(13-23)10-19-17(24)15-11-20-18(21-12-15)22-16-7-3-2-4-8-16/h2-4,7-8,11-12,14H,5-6,9-10,13H2,1H3,(H,19,24)(H,20,21,22)
• InChIKey: MCPRUZSRJKLCSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methylpiperidin-3-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(1-methylpiperidin-3-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• Synonyms: 2-anilino-N-[(1-methylpiperidin-3-yl)methyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.757027
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3633004
• LogD (pH = 7.4): 0.28269753
• Log P: 1.7717272
• Molar Refractivity: 95.2999 cm^3
• Polarizability: 35.793705 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.39
• LOG S: -2.76
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5