6-(2-aminoethyl)-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-4-amine

• ChemBase ID: 344953
• Molecular Formular: C15H17N5S2
• Molecular Mass: 331.45898
• Monoisotopic Mass: 331.09253757
• SMILES: n1c(scc1CN(c1cc(ncn1)CCN)C)c1sccc1
• Canonical SMILES: NCCc1ncnc(c1)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C15H17N5S2/c1-20(14-7-11(4-5-16)17-10-18-14)8-12-9-22-15(19-12)13-3-2-6-21-13/h2-3,6-7,9-10H,4-5,8,16H2,1H3
• InChIKey: JRCQVYUFXCMHKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-aminoethyl)-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-4-amine
• IUPAC Traditional name: 6-(2-aminoethyl)-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-4-amine
• Synonyms: 6-(2-aminoethyl)-N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5505532
• LogD (pH = 7.4): 0.3556153
• Log P: 2.463146
• Molar Refractivity: 101.4053 cm^3
• Polarizability: 34.811607 Å^3
• Polar Surface Area: 67.93 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: 2.34
• LOG S: -2.61
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 6