5-ethyl-N4-methyl-N4-[(3-methyl-1H-pyrazol-4-yl)methyl]pyrimidine-2,4-diamine

• ChemBase ID: 701277
• Molecular Formular: C12H18N6
• Molecular Mass: 246.31152
• Monoisotopic Mass: 246.15929461
• SMILES: n1c(N(Cc2c(n[nH]c2)C)C)c(cnc1N)CC
• Canonical SMILES: CCc1cnc(nc1N(Cc1c[nH]nc1C)C)N
• InChI: InChI=1S/C12H18N6/c1-4-9-5-14-12(13)16-11(9)18(3)7-10-6-15-17-8(10)2/h5-6H,4,7H2,1-3H3,(H,15,17)(H2,13,14,16)
• InChIKey: YUIHWQBWCYGUGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N4-methyl-N4-[(3-methyl-1H-pyrazol-4-yl)methyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-ethyl-N4-methyl-N4-[(3-methyl-1H-pyrazol-4-yl)methyl]pyrimidine-2,4-diamine
• Synonyms: 5-ethyl-N~4~-methyl-N~4~-[(3-methyl-1H-pyrazol-4-yl)methyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.936479
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5036091
• LogD (pH = 7.4): 1.5698578
• Log P: 1.7201142
• Molar Refractivity: 74.6445 cm^3
• Polarizability: 26.2702 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.14
• LOG S: -1.95
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4