5-butyl-4-methyl-6-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]pyrimidin-2-amine

• ChemBase ID: 756023
• Molecular Formular: C16H25N7
• Molecular Mass: 315.4166
• Monoisotopic Mass: 315.21714384
• SMILES: c1(nc(nc(c1CCCC)C)N)N1CCC(n2cnnc2)CC1
• Canonical SMILES: CCCCc1c(C)nc(nc1N1CCC(CC1)n1cnnc1)N
• InChI: InChI=1S/C16H25N7/c1-3-4-5-14-12(2)20-16(17)21-15(14)22-8-6-13(7-9-22)23-10-18-19-11-23/h10-11,13H,3-9H2,1-2H3,(H2,17,20,21)
• InChIKey: YCMANXZWMQWKJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butyl-4-methyl-6-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]pyrimidin-2-amine
• IUPAC Traditional name: 5-butyl-4-methyl-6-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]pyrimidin-2-amine
• Synonyms: 5-butyl-4-methyl-6-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.722374
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.23114716
• LogD (pH = 7.4): 1.0403504
• Log P: 1.5352314
• Molar Refractivity: 95.1352 cm^3
• Polarizability: 33.80488 Å^3
• Polar Surface Area: 85.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -3.95
• Polar Surface Area: 85.75 Å^2
• Rotatable Bonds: 5