4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine

• ChemBase ID: 729410
• Molecular Formular: C18H28N6
• Molecular Mass: 328.45512
• Monoisotopic Mass: 328.23754493
• SMILES: c1(c(n(nc1)CCC)C)c1nc(ncc1)NCCC1N(CCC1)C
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)NCCC1CCCN1C
• InChI: InChI=1S/C18H28N6/c1-4-11-24-14(2)16(13-21-24)17-8-10-20-18(22-17)19-9-7-15-6-5-12-23(15)3/h8,10,13,15H,4-7,9,11-12H2,1-3H3,(H,19,20,22)
• InChIKey: MVWUGBHBMABODJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-(5-methyl-1-propylpyrazol-4-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine
• Synonyms: 4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.666349
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.017226
• LogD (pH = 7.4): 0.45584312
• Log P: 2.2852957
• Molar Refractivity: 111.0477 cm^3
• Polarizability: 38.352535 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.93
• LOG S: -3.09
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 10