2-(2-aminoethyl)-5,6-dimethyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 733593
• Molecular Formular: C17H21N7S2
• Molecular Mass: 387.52554
• Monoisotopic Mass: 387.12998571
• SMILES: c12n(nc(s1)C)cc(n2)CCNc1c2c(sc(c2C)C)nc(n1)CCN
• Canonical SMILES: NCCc1nc(NCCc2cn3c(n2)sc(n3)C)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C17H21N7S2/c1-9-10(2)25-16-14(9)15(21-13(22-16)4-6-18)19-7-5-12-8-24-17(20-12)26-11(3)23-24/h8H,4-7,18H2,1-3H3,(H,19,21,22)
• InChIKey: UZKOMXDXUMCMEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-5,6-dimethyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-(2-aminoethyl)-5,6-dimethyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)thieno[2,3-d]pyrimidin-4-amine
• Synonyms: 2-(2-aminoethyl)-5,6-dimethyl-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.501308
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.34162724
• LogD (pH = 7.4): 1.4991903
• Log P: 3.480125
• Molar Refractivity: 128.0849 cm^3
• Polarizability: 39.60267 Å^3
• Polar Surface Area: 94.02 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: 3.14
• LOG S: -4.81
• Polar Surface Area: 94.02 Å^2
• Rotatable Bonds: 6