4-[2-(morpholine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]pyrimidin-2-amine

• ChemBase ID: 443030
• Molecular Formular: C16H21N7O2
• Molecular Mass: 343.38364
• Monoisotopic Mass: 343.17567295
• SMILES: c1(nn2c(c1)CN(c1nc(ncc1)N)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: Nc1nccc(n1)N1CCCn2c(C1)cc(n2)C(=O)N1CCOCC1
• InChI: InChI=1S/C16H21N7O2/c17-16-18-3-2-14(19-16)22-4-1-5-23-12(11-22)10-13(20-23)15(24)21-6-8-25-9-7-21/h2-3,10H,1,4-9,11H2,(H2,17,18,19)
• InChIKey: RDNIBLTUMJTVOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(morpholine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4-[2-(morpholine-4-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]pyrimidin-2-amine
• Synonyms: 4-[2-(morpholin-4-ylcarbonyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.82259
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.2726432
• LogD (pH = 7.4): -0.19932324
• Log P: 0.028208306
• Molar Refractivity: 105.975 cm^3
• Polarizability: 34.03063 Å^3
• Polar Surface Area: 102.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -2.45
• LOG S: -0.92
• Polar Surface Area: 102.4 Å^2
• Rotatable Bonds: 2