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

• ChemBase ID: 348423
• Molecular Formular: C17H27N7
• Molecular Mass: 329.44318
• Monoisotopic Mass: 329.2327939
• SMILES: n1c(nc(cc1N(Cc1n(cnn1)C(C)C)C)C)N1CCCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCCC1)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C17H27N7/c1-13(2)24-12-18-21-16(24)11-22(4)15-10-14(3)19-17(20-15)23-8-6-5-7-9-23/h10,12-13H,5-9,11H2,1-4H3
• InChIKey: WNAPLDDVBNNIPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.5170761
• LogD (pH = 7.4): 1.824098
• Log P: 2.23658
• Molar Refractivity: 99.7472 cm^3
• Polarizability: 35.71639 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: 2.42
• LOG S: -3.67
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 5