N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}thieno[3,2-d]pyrimidin-4-amine

• ChemBase ID: 758764
• Molecular Formular: C14H16N6S
• Molecular Mass: 300.38204
• Monoisotopic Mass: 300.11571554
• SMILES: n12nc(cc1CNCCC2)CNc1c2sccc2ncn1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)CNc1ncnc2c1scc2
• InChI: InChI=1S/C14H16N6S/c1-3-15-8-11-6-10(19-20(11)4-1)7-16-14-13-12(2-5-21-13)17-9-18-14/h2,5-6,9,15H,1,3-4,7-8H2,(H,16,17,18)
• InChIKey: XKZQDSUSSOKGTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}thieno[3,2-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}thieno[3,2-d]pyrimidin-4-amine
• Synonyms: N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.511264
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9148464
• LogD (pH = 7.4): -0.2778002
• Log P: 0.97943604
• Molar Refractivity: 95.2134 cm^3
• Polarizability: 32.172283 Å^3
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.71
• LOG S: -1.84
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 3