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

• ChemBase ID: 517335
• Molecular Formular: C15H24N6
• Molecular Mass: 288.39126
• Monoisotopic Mass: 288.2062448
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1nc(ncc1)C(C)C)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C15H24N6/c1-11(2)15-16-7-6-13(18-15)8-20(5)9-14-19-17-10-21(14)12(3)4/h6-7,10-12H,8-9H2,1-5H3
• InChIKey: ODYICHVYNDFAJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}){[2-(propan-2-yl)pyrimidin-4-yl]methyl}amine
• IUPAC Traditional name: [(4-isopropyl-1,2,4-triazol-3-yl)methyl][(2-isopropylpyrimidin-4-yl)methyl]methylamine
• Synonyms: 1-(2-isopropyl-4-pyrimidinyl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3897852
• LogD (pH = 7.4): 1.4512259
• Log P: 1.4520682
• Molar Refractivity: 85.7433 cm^3
• Polarizability: 32.004555 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.95
• LOG S: -1.11
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 6