4-(3-methoxyphenyl)-2-(5-methyl-4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1H-pyrazol-1-yl)pyrimidine

• ChemBase ID: 723109
• Molecular Formular: C29H30N6O2
• Molecular Mass: 494.5875
• Monoisotopic Mass: 494.24302423
• SMILES: c1(c(n(c2nc(c3cc(OC)ccc3)ccn2)nc1)C)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: COc1cccc(c1)c1ccnc(n1)n1ncc(c1C)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C29H30N6O2/c1-22-26(28(36)34-18-16-33(17-19-34)15-7-10-23-8-4-3-5-9-23)21-31-35(22)29-30-14-13-27(32-29)24-11-6-12-25(20-24)37-2/h3-14,20-21H,15-19H2,1-2H3/b10-7+
• InChIKey: SIKQQWAOJVXUST-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methoxyphenyl)-2-(5-methyl-4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1H-pyrazol-1-yl)pyrimidine
• IUPAC Traditional name: 4-(3-methoxyphenyl)-2-(5-methyl-4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}pyrazol-1-yl)pyrimidine
• Synonyms: 4-(3-methoxyphenyl)-2-[5-methyl-4-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-1H-pyrazol-1-yl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.496936
• LogD (pH = 7.4): 4.33486
• Log P: 4.3688064
• Molar Refractivity: 147.2602 cm^3
• Polarizability: 56.158504 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.5
• LOG S: -5.31
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 6