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

• ChemBase ID: 865513
• Molecular Formular: C19H21N5
• Molecular Mass: 319.40354
• Monoisotopic Mass: 319.1796957
• SMILES: c1(c2nc(ncc2C)N(C/C=C/c2ccccc2)C)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(ncc1C)N(C/C=C/c1ccccc1)C
• InChI: InChI=1S/C19H21N5/c1-15-12-20-19(22-18(15)17-13-21-24(3)14-17)23(2)11-7-10-16-8-5-4-6-9-16/h4-10,12-14H,11H2,1-3H3/b10-7+
• InChIKey: NTIOYIVTZMUXAE-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,5-dimethyl-4-(1-methyl-1H-pyrazol-4-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]pyrimidin-2-amine
• IUPAC Traditional name: N,5-dimethyl-4-(1-methylpyrazol-4-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]pyrimidin-2-amine
• Synonyms: N,5-dimethyl-4-(1-methyl-1H-pyrazol-4-yl)-N-[(2E)-3-phenyl-2-propen-1-yl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.144279
• LogD (pH = 7.4): 4.1452985
• Log P: 4.1453114
• Molar Refractivity: 110.7369 cm^3
• Polarizability: 37.807465 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.58
• LOG S: -4.58
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5