5-methyl-4-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 740874
• Molecular Formular: C17H18N6O2S
• Molecular Mass: 370.42882
• Monoisotopic Mass: 370.12119485
• SMILES: c12c(c(sc1ncnc2N1CCN(c2ncccn2)CCC1)C(=O)O)C
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(ncn2)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H18N6O2S/c1-11-12-14(20-10-21-15(12)26-13(11)16(24)25)22-6-3-7-23(9-8-22)17-18-4-2-5-19-17/h2,4-5,10H,3,6-9H2,1H3,(H,24,25)
• InChIKey: NAFGNRNWGTVERX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 5-methyl-4-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 5-methyl-4-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0682404
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.53764075
• LogD (pH = 7.4): -0.5990826
• Log P: 2.0083075
• Molar Refractivity: 100.8629 cm^3
• Polarizability: 36.793648 Å^3
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.26
• LOG S: -3.83
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 3