2-methyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrido[2,3-d]pyrimidin-4-amine

• ChemBase ID: 396024
• Molecular Formular: C14H15N7
• Molecular Mass: 281.3158
• Monoisotopic Mass: 281.13889352
• SMILES: n12c(nnc1CCC2)CNc1nc(nc2c1cccn2)C
• Canonical SMILES: Cc1nc(NCc2nnc3n2CCC3)c2c(n1)nccc2
• InChI: InChI=1S/C14H15N7/c1-9-17-13-10(4-2-6-15-13)14(18-9)16-8-12-20-19-11-5-3-7-21(11)12/h2,4,6H,3,5,7-8H2,1H3,(H,15,16,17,18)
• InChIKey: YTOSDIPZIWHGSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrido[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-methyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrido[2,3-d]pyrimidin-4-amine
• Synonyms: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylpyrido[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.648093
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.558263
• LogD (pH = 7.4): 0.5586943
• Log P: 0.5586998
• Molar Refractivity: 82.6914 cm^3
• Polarizability: 29.402071 Å^3
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.78
• LOG S: -2.45
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 3