N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-4-(pyridin-4-yl)pyrimidin-2-amine

• ChemBase ID: 355581
• Molecular Formular: C17H21N7
• Molecular Mass: 323.39554
• Monoisotopic Mass: 323.18584371
• SMILES: c1(ncnn1C)C(Nc1nc(c2ccncc2)ccn1)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)Nc1nccc(n1)c1ccncc1)C
• InChI: InChI=1S/C17H21N7/c1-12(2)10-15(16-20-11-21-24(16)3)23-17-19-9-6-14(22-17)13-4-7-18-8-5-13/h4-9,11-12,15H,10H2,1-3H3,(H,19,22,23)
• InChIKey: JRMRFKWUPQAIHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-4-(pyridin-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-4-(pyridin-4-yl)pyrimidin-2-amine
• Synonyms: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-4-(4-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.856337
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3572547
• LogD (pH = 7.4): 2.3782816
• Log P: 2.3785572
• Molar Refractivity: 105.654 cm^3
• Polarizability: 36.21835 Å^3
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.66
• LOG S: -3.28
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 6