2-(dimethylamino)-4-methyl-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrimidine-5-carboxamide

• ChemBase ID: 433034
• Molecular Formular: C17H21N7O
• Molecular Mass: 339.39494
• Monoisotopic Mass: 339.18075833
• SMILES: n12c(nnc1CCCNC(=O)c1c(nc(nc1)N(C)C)C)cccc2
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C17H21N7O/c1-12-13(11-19-17(20-12)23(2)3)16(25)18-9-6-8-15-22-21-14-7-4-5-10-24(14)15/h4-5,7,10-11H,6,8-9H2,1-3H3,(H,18,25)
• InChIKey: AIZBYBSNLZNUOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-4-methyl-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(dimethylamino)-4-methyl-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrimidine-5-carboxamide
• Synonyms: 2-(dimethylamino)-4-methyl-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.104079
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.19020173
• LogD (pH = 7.4): 0.19140193
• Log P: 0.19141732
• Molar Refractivity: 99.1521 cm^3
• Polarizability: 35.184055 Å^3
• Polar Surface Area: 88.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.96
• LOG S: -3.35
• Polar Surface Area: 88.31 Å^2
• Rotatable Bonds: 6