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

• ChemBase ID: 592522
• Molecular Formular: C18H18N8O
• Molecular Mass: 362.38852
• Monoisotopic Mass: 362.16035724
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCCc1nc(no1)c1ncccc1
• Canonical SMILES: Cn1cc(c(n1)C)c1ccnc(n1)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H18N8O/c1-12-13(11-26(2)24-12)14-6-9-20-18(22-14)21-10-7-16-23-17(25-27-16)15-5-3-4-8-19-15/h3-6,8-9,11H,7,10H2,1-2H3,(H,20,21,22)
• InChIKey: JJEFNXVZHDEYTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidin-2-amine
• IUPAC Traditional name: 4-(1,3-dimethylpyrazol-4-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidin-2-amine
• Synonyms: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.363124
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.1804345
• LogD (pH = 7.4): 2.1828642
• Log P: 2.1828952
• Molar Refractivity: 123.2585 cm^3
• Polarizability: 38.666603 Å^3
• Polar Surface Area: 107.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.01
• LOG S: -2.7
• Polar Surface Area: 107.44 Å^2
• Rotatable Bonds: 6