N4-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-2-(pyrrolidin-1-yl)pyrimidine-4,6-diamine

• ChemBase ID: 536327
• Molecular Formular: C16H18N8S
• Molecular Mass: 354.43272
• Monoisotopic Mass: 354.13751362
• SMILES: c1(nc(cc(n1)N)NCc1nc(sc1)c1ncccn1)N1CCCC1
• Canonical SMILES: Nc1cc(NCc2csc(n2)c2ncccn2)nc(n1)N1CCCC1
• InChI: InChI=1S/C16H18N8S/c17-12-8-13(23-16(22-12)24-6-1-2-7-24)20-9-11-10-25-15(21-11)14-18-4-3-5-19-14/h3-5,8,10H,1-2,6-7,9H2,(H3,17,20,22,23)
• InChIKey: HBYBZPFAWFANEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-2-(pyrrolidin-1-yl)pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-2-(pyrrolidin-1-yl)pyrimidine-4,6-diamine
• Synonyms: N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.257137
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.2036881
• LogD (pH = 7.4): 2.4062476
• Log P: 2.5211368
• Molar Refractivity: 121.4987 cm^3
• Polarizability: 35.685963 Å^3
• Polar Surface Area: 105.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.75
• LOG S: -3.28
• Polar Surface Area: 105.74 Å^2
• Rotatable Bonds: 5