6-(propan-2-yl)-N4-[1-(pyrazin-2-yl)piperidin-3-yl]pyrimidine-2,4-diamine

• ChemBase ID: 715332
• Molecular Formular: C16H23N7
• Molecular Mass: 313.40072
• Monoisotopic Mass: 313.20149377
• SMILES: n1c(nc(cc1NC1CN(c2nccnc2)CCC1)C(C)C)N
• Canonical SMILES: Nc1nc(NC2CCCN(C2)c2cnccn2)cc(n1)C(C)C
• InChI: InChI=1S/C16H23N7/c1-11(2)13-8-14(22-16(17)21-13)20-12-4-3-7-23(10-12)15-9-18-5-6-19-15/h5-6,8-9,11-12H,3-4,7,10H2,1-2H3,(H3,17,20,21,22)
• InChIKey: WAHBQEQCNWXRIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(propan-2-yl)-N4-[1-(pyrazin-2-yl)piperidin-3-yl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-isopropyl-N4-[1-(pyrazin-2-yl)piperidin-3-yl]pyrimidine-2,4-diamine
• Synonyms: 6-isopropyl-N~4~-(1-pyrazin-2-ylpiperidin-3-yl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.990938
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.09866852
• LogD (pH = 7.4): 1.3576449
• Log P: 1.8761654
• Molar Refractivity: 93.3974 cm^3
• Polarizability: 33.686787 Å^3
• Polar Surface Area: 92.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.42
• LOG S: -3.53
• Polar Surface Area: 92.85 Å^2
• Rotatable Bonds: 4