N2,N2,5,6-tetramethyl-N4-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrimidine-2,4-diamine

• ChemBase ID: 574508
• Molecular Formular: C17H23N7
• Molecular Mass: 325.41142
• Monoisotopic Mass: 325.20149377
• SMILES: n1c(nc(c(c1NCCCc1n2c(nn1)cccc2)C)C)N(C)C
• Canonical SMILES: Cc1nc(nc(c1C)NCCCc1nnc2n1cccc2)N(C)C
• InChI: InChI=1S/C17H23N7/c1-12-13(2)19-17(23(3)4)20-16(12)18-10-7-9-15-22-21-14-8-5-6-11-24(14)15/h5-6,8,11H,7,9-10H2,1-4H3,(H,18,19,20)
• InChIKey: RLTKAELXBWAJGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2,N2,5,6-tetramethyl-N4-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrimidine-2,4-diamine
• IUPAC Traditional name: N2,N2,5,6-tetramethyl-N4-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrimidine-2,4-diamine
• Synonyms: N~2~,N~2~,5,6-tetramethyl-N~4~-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.014230648
• LogD (pH = 7.4): 1.2982298
• Log P: 1.697758
• Molar Refractivity: 100.7255 cm^3
• Polarizability: 35.14501 Å^3
• Polar Surface Area: 71.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: -3.64
• Polar Surface Area: 71.24 Å^2
• Rotatable Bonds: 6