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

• ChemBase ID: 498566
• Molecular Formular: C16H15Cl2N5
• Molecular Mass: 348.2298
• Monoisotopic Mass: 347.07045087
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCc1c(ccc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)CNc1nccc(n1)c1cn(nc1C)C)Cl
• InChI: InChI=1S/C16H15Cl2N5/c1-10-13(9-23(2)22-10)15-5-6-19-16(21-15)20-8-11-7-12(17)3-4-14(11)18/h3-7,9H,8H2,1-2H3,(H,19,20,21)
• InChIKey: OENBMQISYYEHRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.462252
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7238946
• LogD (pH = 7.4): 3.7261393
• Log P: 3.726168
• Molar Refractivity: 105.3434 cm^3
• Polarizability: 36.131123 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.76
• LOG S: -4.95
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4