N-(2-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]formamido}ethyl)pyridine-3-carboxamide

• ChemBase ID: 662402
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: c1(nc(c(C(=O)NCCNC(=O)c2cnccc2)cn1)C)N(C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C16H20N6O2/c1-11-13(10-20-16(21-11)22(2)3)15(24)19-8-7-18-14(23)12-5-4-6-17-9-12/h4-6,9-10H,7-8H2,1-3H3,(H,18,23)(H,19,24)
• InChIKey: NFQIWAMODOOXIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]formamido}ethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(2-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]formamido}ethyl)pyridine-3-carboxamide
• Synonyms: 2-(dimethylamino)-4-methyl-N-{2-[(3-pyridinylcarbonyl)amino]ethyl}-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.638456
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.30547896
• LogD (pH = 7.4): -0.29946077
• Log P: -0.29938334
• Molar Refractivity: 91.5707 cm^3
• Polarizability: 33.226555 Å^3
• Polar Surface Area: 100.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.8
• LOG S: -2.28
• Polar Surface Area: 100.11 Å^2
• Rotatable Bonds: 6