N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

• ChemBase ID: 713949
• Molecular Formular: C19H32N6O2
• Molecular Mass: 376.49638
• Monoisotopic Mass: 376.25867429
• SMILES: c1(nc(c(C(=O)NCCN2C(CO)CCCC2)cn1)C)N1CCN(CC1)C
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1cnc(nc1C)N1CCN(CC1)C
• InChI: InChI=1S/C19H32N6O2/c1-15-17(13-21-19(22-15)25-11-9-23(2)10-12-25)18(27)20-6-8-24-7-4-3-5-16(24)14-26/h13,16,26H,3-12,14H2,1-2H3,(H,20,27)
• InChIKey: LJLJVMNEGDTAAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• Synonyms: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.033768
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.9298348
• LogD (pH = 7.4): -0.7071355
• Log P: 0.12804715
• Molar Refractivity: 107.8372 cm^3
• Polarizability: 40.450657 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.16
• LOG S: -2.94
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 6