4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-[(3-methylphenyl)methyl]pyrimidin-2-amine

• ChemBase ID: 692431
• Molecular Formular: C19H23N5
• Molecular Mass: 321.41942
• Monoisotopic Mass: 321.19534576
• SMILES: c1(c(nn(c1)CCC)C)c1nc(ncc1)NCc1cc(ccc1)C
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NCc1cccc(c1)C)C
• InChI: InChI=1S/C19H23N5/c1-4-10-24-13-17(15(3)23-24)18-8-9-20-19(22-18)21-12-16-7-5-6-14(2)11-16/h5-9,11,13H,4,10,12H2,1-3H3,(H,20,21,22)
• InChIKey: VUXSGPXFLGUMAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-[(3-methylphenyl)methyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-(3-methyl-1-propylpyrazol-4-yl)-N-[(3-methylphenyl)methyl]pyrimidin-2-amine
• Synonyms: N-(3-methylbenzyl)-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.520664
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.908586
• LogD (pH = 7.4): 3.9108021
• Log P: 3.9108303
• Molar Refractivity: 110.0476 cm^3
• Polarizability: 37.881493 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.89
• LOG S: -4.87
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 9