N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase ID: 657307
• Molecular Formular: C19H18ClN7
• Molecular Mass: 379.84612
• Monoisotopic Mass: 379.13122129
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCc1c(n[nH]c1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1CNc1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C19H18ClN7/c1-12-16(11-27(2)26-12)17-7-8-21-19(24-17)22-9-14-10-23-25-18(14)13-3-5-15(20)6-4-13/h3-8,10-11H,9H2,1-2H3,(H,23,25)(H,21,22,24)
• InChIKey: BBOMJZNJYKOPPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.125628
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4569998
• LogD (pH = 7.4): 3.4593527
• Log P: 3.459383
• Molar Refractivity: 118.9902 cm^3
• Polarizability: 42.02245 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.99
• LOG S: -4.52
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 5