N2,N4,N4,5-tetramethyl-N2-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}pyrimidine-2,4-diamine

• ChemBase ID: 372040
• Molecular Formular: C14H23N7
• Molecular Mass: 289.37932
• Monoisotopic Mass: 289.20149377
• SMILES: n1c(ncc(c1N(C)C)C)N(Cc1n(cnn1)C(C)C)C
• Canonical SMILES: CN(c1ncc(c(n1)N(C)C)C)Cc1nncn1C(C)C
• InChI: InChI=1S/C14H23N7/c1-10(2)21-9-16-18-12(21)8-20(6)14-15-7-11(3)13(17-14)19(4)5/h7,9-10H,8H2,1-6H3
• InChIKey: NDBSULKFNRKJEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2,N4,N4,5-tetramethyl-N2-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}pyrimidine-2,4-diamine
• IUPAC Traditional name: N2-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N2,N4,N4,5-tetramethylpyrimidine-2,4-diamine
• Synonyms: N~2~-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N~2~,N~4~,N~4~,5-tetramethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.715903
• LogD (pH = 7.4): 1.6890559
• Log P: 1.768265
• Molar Refractivity: 88.0549 cm^3
• Polarizability: 30.927036 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.23
• LOG S: -2.36
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 5