N4-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-(pyrrolidin-1-yl)pyrimidine-4,6-diamine

• ChemBase ID: 593503
• Molecular Formular: C15H19N7S
• Molecular Mass: 329.42326
• Monoisotopic Mass: 329.14226464
• SMILES: c1(nc(cc(n1)N)NC(c1nc2n(c1)ccs2)C)N1CCCC1
• Canonical SMILES: Nc1cc(nc(n1)N1CCCC1)NC(c1cn2c(n1)scc2)C
• InChI: InChI=1S/C15H19N7S/c1-10(11-9-22-6-7-23-15(22)18-11)17-13-8-12(16)19-14(20-13)21-4-2-3-5-21/h6-10H,2-5H2,1H3,(H3,16,17,19,20)
• InChIKey: DJPJLQPIPZLEFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.594194
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9765404
• LogD (pH = 7.4): 2.1607718
• Log P: 2.2698443
• Molar Refractivity: 106.1978 cm^3
• Polarizability: 33.542046 Å^3
• Polar Surface Area: 84.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.61
• LOG S: -3.83
• Polar Surface Area: 84.37 Å^2
• Rotatable Bonds: 4