2-[(2-{[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]amino}ethyl)amino]-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 857846
• Molecular Formular: C17H23N7OS
• Molecular Mass: 373.47582
• Monoisotopic Mass: 373.16847939
• SMILES: c12c(sc(c2C)C)nc(nc1NCCNc1[nH]c(=O)cc(n1)C)CCN
• Canonical SMILES: NCCc1nc(NCCNc2nc(C)cc(=O)[nH]2)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C17H23N7OS/c1-9-8-13(25)24-17(21-9)20-7-6-19-15-14-10(2)11(3)26-16(14)23-12(22-15)4-5-18/h8H,4-7,18H2,1-3H3,(H,19,22,23)(H2,20,21,24,25)
• InChIKey: ZFQSTBCSUDYSHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]amino}ethyl)amino]-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-[(2-{[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]amino}ethyl)amino]-6-methyl-3H-pyrimidin-4-one
• Synonyms: 2-[(2-{[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]amino}ethyl)amino]-6-methylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.925671
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.78085333
• LogD (pH = 7.4): 0.42291805
• Log P: 1.640402
• Molar Refractivity: 106.0765 cm^3
• Polarizability: 38.857246 Å^3
• Polar Surface Area: 117.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 1.67
• LOG S: -3.35
• Polar Surface Area: 121.61 Å^2
• Rotatable Bonds: 7