4-(pyridin-2-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}pyrimidin-2-amine

• ChemBase ID: 516874
• Molecular Formular: C17H14N6S
• Molecular Mass: 334.39826
• Monoisotopic Mass: 334.10006548
• SMILES: c1(c(c[nH]n1)CNc1nc(c2ncccc2)ccn1)c1sccc1
• Canonical SMILES: c1ccc(nc1)c1ccnc(n1)NCc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C17H14N6S/c1-2-7-18-13(4-1)14-6-8-19-17(22-14)20-10-12-11-21-23-16(12)15-5-3-9-24-15/h1-9,11H,10H2,(H,21,23)(H,19,20,22)
• InChIKey: RRLSVKJGFLTUMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-2-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}pyrimidin-2-amine
• IUPAC Traditional name: 4-(pyridin-2-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}pyrimidin-2-amine
• Synonyms: 4-(2-pyridinyl)-N-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.754006
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.239198
• LogD (pH = 7.4): 3.2414057
• Log P: 3.241434
• Molar Refractivity: 95.0515 cm^3
• Polarizability: 37.610043 Å^3
• Polar Surface Area: 79.38 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: 2.24
• LOG S: -3.4
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5