4-[1-(3-chlorophenyl)-1H-pyrazol-4-yl]-N-[(2S)-1-methoxypropan-2-yl]pyrimidin-2-amine

• ChemBase ID: 362543
• Molecular Formular: C17H18ClN5O
• Molecular Mass: 343.81072
• Monoisotopic Mass: 343.1199879
• SMILES: c1(cn(nc1)c1cc(Cl)ccc1)c1nc(ncc1)N[C@H](COC)C
• Canonical SMILES: COC[C@@H](Nc1nccc(n1)c1cnn(c1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C17H18ClN5O/c1-12(11-24-2)21-17-19-7-6-16(22-17)13-9-20-23(10-13)15-5-3-4-14(18)8-15/h3-10,12H,11H2,1-2H3,(H,19,21,22)/t12-/m0/s1
• InChIKey: GKOKFUZOEUMOKH-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(3-chlorophenyl)-1H-pyrazol-4-yl]-N-[(2S)-1-methoxypropan-2-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4-[1-(3-chlorophenyl)pyrazol-4-yl]-N-[(2S)-1-methoxypropan-2-yl]pyrimidin-2-amine
• Synonyms: 4-[1-(3-chlorophenyl)-1H-pyrazol-4-yl]-N-[(1S)-2-methoxy-1-methylethyl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.255354
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2917845
• LogD (pH = 7.4): 3.293812
• Log P: 3.293838
• Molar Refractivity: 96.2551 cm^3
• Polarizability: 37.633617 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.81
• LOG S: -4.96
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 6