1-{2-[({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethan-1-one

• ChemBase ID: 567781
• Molecular Formular: C18H22N6OS
• Molecular Mass: 370.47188
• Monoisotopic Mass: 370.15758035
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCc1nn2c(c1)CN(C(=O)C)CCC2
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNc1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C18H22N6OS/c1-11-12(2)26-18-16(11)17(20-10-21-18)19-8-14-7-15-9-23(13(3)25)5-4-6-24(15)22-14/h7,10H,4-6,8-9H2,1-3H3,(H,19,20,21)
• InChIKey: VEKZOWIDUMAMMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethan-1-one
• IUPAC Traditional name: 1-{2-[({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethanone
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.684664
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.72202
• LogD (pH = 7.4): 1.7301674
• Log P: 1.7302723
• Molar Refractivity: 115.2014 cm^3
• Polarizability: 38.49874 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -3.49
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 3