2-[2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]-1,2,3,4-tetrahydrophthalazine-1,4-dione

• ChemBase ID: 826366
• Molecular Formular: C18H17N5O2S
• Molecular Mass: 367.42488
• Monoisotopic Mass: 367.11029581
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCCn1c(=O)c2c(c(=O)[nH]1)cccc2
• Canonical SMILES: Cc1sc2c(c1C)c(NCCn1[nH]c(=O)c3c(c1=O)cccc3)ncn2
• InChI: InChI=1S/C18H17N5O2S/c1-10-11(2)26-17-14(10)15(20-9-21-17)19-7-8-23-18(25)13-6-4-3-5-12(13)16(24)22-23/h3-6,9H,7-8H2,1-2H3,(H,22,24)(H,19,20,21)
• InChIKey: ZSICXHFTFWMUIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]-1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC Traditional name: 2-[2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]-3H-phthalazine-1,4-dione
• Synonyms: 2-{2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl}-2,3-dihydrophthalazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.778585
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6782262
• LogD (pH = 7.4): 2.6871417
• Log P: 2.6872566
• Molar Refractivity: 102.1623 cm^3
• Polarizability: 36.96589 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.89
• LOG S: -3.49
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 4