N4-methyl-6-(morpholin-4-yl)-N4-[2-(1H-pyrazol-4-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase ID: 396131
• Molecular Formular: C14H21N7O
• Molecular Mass: 303.36284
• Monoisotopic Mass: 303.18075833
• SMILES: n1c(cc(nc1N)N(CCc1c[nH]nc1)C)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C14H21N7O/c1-20(3-2-11-9-16-17-10-11)12-8-13(19-14(15)18-12)21-4-6-22-7-5-21/h8-10H,2-7H2,1H3,(H,16,17)(H2,15,18,19)
• InChIKey: QPSITMUDIZMHBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-methyl-6-(morpholin-4-yl)-N4-[2-(1H-pyrazol-4-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-methyl-6-(morpholin-4-yl)-N4-[2-(1H-pyrazol-4-yl)ethyl]pyrimidine-2,4-diamine
• Synonyms: N~4~-methyl-6-morpholin-4-yl-N~4~-[2-(1H-pyrazol-4-yl)ethyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Log P: 1.4034162
• Molar Refractivity: 88.9824 cm^3
• Polarizability: 31.167225 Å^3
• Polar Surface Area: 96.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.499608
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.122046076
• LogD (pH = 7.4): 1.2956835

供应商提供(Chembridge)

• Log P: 1.11
• LOG S: -2.36
• Polar Surface Area: 96.19 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2