N4-methyl-N4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-6-(pyrrolidin-1-yl)pyrimidine-2,4-diamine

• ChemBase ID: 423743
• Molecular Formular: C19H23N7
• Molecular Mass: 349.43282
• Monoisotopic Mass: 349.20149377
• SMILES: n1c(cc(nc1N)N(Cc1cc(n2nccc2)ccc1)C)N1CCCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCCC1)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C19H23N7/c1-24(14-15-6-4-7-16(12-15)26-11-5-8-21-26)17-13-18(23-19(20)22-17)25-9-2-3-10-25/h4-8,11-13H,2-3,9-10,14H2,1H3,(H2,20,22,23)
• InChIKey: GHWRGDYXPKVFOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-methyl-N4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-6-(pyrrolidin-1-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-methyl-N4-{[3-(pyrazol-1-yl)phenyl]methyl}-6-(pyrrolidin-1-yl)pyrimidine-2,4-diamine
• Synonyms: N~4~-methyl-N~4~-[3-(1H-pyrazol-1-yl)benzyl]-6-(1-pyrrolidinyl)-2,4-pyrimidinediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.02848
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2366593
• LogD (pH = 7.4): 3.4121614
• Log P: 3.5206873
• Molar Refractivity: 107.3682 cm^3
• Polarizability: 38.936604 Å^3
• Polar Surface Area: 76.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.58
• LOG S: -4.8
• Polar Surface Area: 76.1 Å^2
• Rotatable Bonds: 5