N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase ID: 485654
• Molecular Formular: C22H25N7
• Molecular Mass: 387.4808
• Monoisotopic Mass: 387.21714384
• SMILES: c1(c(nn(c1C)CC)C)c1nc(ncc1)NCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: CCn1nc(c(c1C)c1ccnc(n1)NCc1cnn(c1)Cc1ccccc1)C
• InChI: InChI=1S/C22H25N7/c1-4-29-17(3)21(16(2)27-29)20-10-11-23-22(26-20)24-12-19-13-25-28(15-19)14-18-8-6-5-7-9-18/h5-11,13,15H,4,12,14H2,1-3H3,(H,23,24,26)
• InChIKey: QFQZMKRFGGMEMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[(1-benzylpyrazol-4-yl)methyl]-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.410609
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2234979
• LogD (pH = 7.4): 3.2267396
• Log P: 3.2267811
• Molar Refractivity: 139.1481 cm^3
• Polarizability: 44.177025 Å^3
• Polar Surface Area: 73.45 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: 2.71
• LOG S: -4.34
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 7