N4-(1H-imidazol-2-ylmethyl)-N4-methyl-6-(pyrrolidin-1-yl)pyrimidine-2,4-diamine

• ChemBase ID: 448541
• Molecular Formular: C13H19N7
• Molecular Mass: 273.33686
• Monoisotopic Mass: 273.17019364
• SMILES: n1c(cc(nc1N)N(Cc1ncc[nH]1)C)N1CCCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCCC1)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C13H19N7/c1-19(9-10-15-4-5-16-10)11-8-12(18-13(14)17-11)20-6-2-3-7-20/h4-5,8H,2-3,6-7,9H2,1H3,(H,15,16)(H2,14,17,18)
• InChIKey: ZMLDQGJFTGBCMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-(1H-imidazol-2-ylmethyl)-N4-methyl-6-(pyrrolidin-1-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-(1H-imidazol-2-ylmethyl)-N4-methyl-6-(pyrrolidin-1-yl)pyrimidine-2,4-diamine
• Synonyms: N~4~-(1H-imidazol-2-ylmethyl)-N~4~-methyl-6-pyrrolidin-1-ylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.608418
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.47439465
• LogD (pH = 7.4): 1.2627618
• Log P: 1.3895653
• Molar Refractivity: 81.2883 cm^3
• Polarizability: 28.69294 Å^3
• Polar Surface Area: 86.96 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: 1.72
• LOG S: -2.66
• Polar Surface Area: 86.96 Å^2
• Rotatable Bonds: 4