6-methyl-2-propyl-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}pyrimidin-4-amine

• ChemBase ID: 552846
• Molecular Formular: C16H19N7
• Molecular Mass: 309.36896
• Monoisotopic Mass: 309.17019364
• SMILES: n1c(n[nH]c1CNc1nc(nc(c1)C)CCC)c1ccncc1
• Canonical SMILES: CCCc1nc(NCc2[nH]nc(n2)c2ccncc2)cc(n1)C
• InChI: InChI=1S/C16H19N7/c1-3-4-13-19-11(2)9-14(20-13)18-10-15-21-16(23-22-15)12-5-7-17-8-6-12/h5-9H,3-4,10H2,1-2H3,(H,18,19,20)(H,21,22,23)
• InChIKey: URICKDKLJBLHFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-propyl-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}pyrimidin-4-amine
• IUPAC Traditional name: 6-methyl-2-propyl-N-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}pyrimidin-4-amine
• Synonyms: 6-methyl-2-propyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8168216
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3571743
• LogD (pH = 7.4): 2.4319167
• Log P: 2.390474
• Molar Refractivity: 101.7287 cm^3
• Polarizability: 33.62362 Å^3
• Polar Surface Area: 92.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.31
• LOG S: -3.43
• Polar Surface Area: 92.27 Å^2
• Rotatable Bonds: 6