6-(propan-2-yl)-N4-[1-(pyrimidin-4-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase ID: 593088
• Molecular Formular: C13H18N6
• Molecular Mass: 258.32222
• Monoisotopic Mass: 258.15929461
• SMILES: n1c(cc(nc1N)C(C)C)NC(c1ncncc1)C
• Canonical SMILES: Nc1nc(cc(n1)C(C)C)NC(c1ccncn1)C
• InChI: InChI=1S/C13H18N6/c1-8(2)11-6-12(19-13(14)18-11)17-9(3)10-4-5-15-7-16-10/h4-9H,1-3H3,(H3,14,17,18,19)
• InChIKey: PDATWYWMVPHMIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(propan-2-yl)-N4-[1-(pyrimidin-4-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-isopropyl-N4-[1-(pyrimidin-4-yl)ethyl]pyrimidine-2,4-diamine
• Synonyms: 6-isopropyl-N~4~-(1-pyrimidin-4-ylethyl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.900158
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.027225437
• LogD (pH = 7.4): 1.2991226
• Log P: 1.7929224
• Molar Refractivity: 76.9175 cm^3
• Polarizability: 27.747993 Å^3
• Polar Surface Area: 89.61 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: 1.32
• LOG S: -1.72
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 4