N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase ID: 649077
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: c1(c(CNC(=O)c2cnc(nc2)NC)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1cnc(nc1)NC)CC
• InChI: InChI=1S/C16H22N6O/c1-4-22(5-2)14-12(7-6-8-18-14)9-19-15(23)13-10-20-16(17-3)21-11-13/h6-8,10-11H,4-5,9H2,1-3H3,(H,19,23)(H,17,20,21)
• InChIKey: KOGQMVAMUOHDMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-(methylamino)pyrimidine-5-carboxamide
• Synonyms: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-(methylamino)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.653705
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.49662995
• LogD (pH = 7.4): 1.1738175
• Log P: 1.198534
• Molar Refractivity: 93.5322 cm^3
• Polarizability: 33.40636 Å^3
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.2
• LOG S: -2.52
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 7