N,4,6-trimethyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}pyrimidin-2-amine

• ChemBase ID: 688530
• Molecular Formular: C13H20N6
• Molecular Mass: 260.3381
• Monoisotopic Mass: 260.17494467
• SMILES: c1(n(cnn1)C(C)C)CN(c1nc(cc(n1)C)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C13H20N6/c1-9(2)19-8-14-17-12(19)7-18(5)13-15-10(3)6-11(4)16-13/h6,8-9H,7H2,1-5H3
• InChIKey: IISREAWCBHHJGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,4,6-trimethyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}pyrimidin-2-amine
• IUPAC Traditional name: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N,4,6-trimethylpyrimidin-2-amine
• Synonyms: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N,4,6-trimethylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7075312
• LogD (pH = 7.4): 0.81354433
• Log P: 0.8150826
• Molar Refractivity: 77.4546 cm^3
• Polarizability: 27.8676 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.83
• LOG S: -1.8
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 4