N4-ethyl-N2-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-2,4-diamine

• ChemBase ID: 641784
• Molecular Formular: C14H15N7S
• Molecular Mass: 313.3808
• Monoisotopic Mass: 313.11096452
• SMILES: c1(nc(cs1)CNc1nc(ccn1)NCC)c1nccnc1
• Canonical SMILES: CCNc1ccnc(n1)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C14H15N7S/c1-2-16-12-3-4-18-14(21-12)19-7-10-9-22-13(20-10)11-8-15-5-6-17-11/h3-6,8-9H,2,7H2,1H3,(H2,16,18,19,21)
• InChIKey: FEHRGPNELSKQQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-ethyl-N2-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-ethyl-N2-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-2,4-diamine
• Synonyms: N~4~-ethyl-N~2~-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.105737
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.2054066
• LogD (pH = 7.4): 0.87087107
• Log P: 1.0653567
• Molar Refractivity: 97.8326 cm^3
• Polarizability: 32.229385 Å^3
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.56
• LOG S: -2.82
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 6