6-(2-aminoethyl)-2-methyl-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)pyrimidin-4-amine

• ChemBase ID: 785191
• Molecular Formular: C13H17N7S
• Molecular Mass: 303.38598
• Monoisotopic Mass: 303.12661458
• SMILES: c12n(nc(s1)C)cc(n2)CNc1nc(nc(c1)CCN)C
• Canonical SMILES: NCCc1cc(NCc2cn3c(n2)sc(n3)C)nc(n1)C
• InChI: InChI=1S/C13H17N7S/c1-8-16-10(3-4-14)5-12(17-8)15-6-11-7-20-13(18-11)21-9(2)19-20/h5,7H,3-4,6,14H2,1-2H3,(H,15,16,17)
• InChIKey: BLCODTXLQLRKFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.054161
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.276938
• LogD (pH = 7.4): -1.0374438
• Log P: 1.103661
• Molar Refractivity: 104.5868 cm^3
• Polarizability: 30.57556 Å^3
• Polar Surface Area: 94.02 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: 0.01
• LOG S: -1.72
• Polar Surface Area: 94.02 Å^2
• Rotatable Bonds: 5