N-{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}pyrimidin-2-amine

• ChemBase ID: 762484
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CCC(Nc3ncccn3)CC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C21H24N6O/c1-15-14-16(2)27(25-15)19-6-4-17(5-7-19)20(28)26-12-8-18(9-13-26)24-21-22-10-3-11-23-21/h3-7,10-11,14,18H,8-9,12-13H2,1-2H3,(H,22,23,24)
• InChIKey: LCSZDGGXANWSBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}pyrimidin-2-amine
• IUPAC Traditional name: N-{1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]piperidin-4-yl}pyrimidin-2-amine
• Synonyms: N-{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-piperidinyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.167865
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7213668
• LogD (pH = 7.4): 1.7258669
• Log P: 1.7259245
• Molar Refractivity: 111.3578 cm^3
• Polarizability: 41.18434 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.74
• LOG S: -3.43
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4