N-[2-(dimethylamino)ethyl]-3-[5-(pyrimidin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

• ChemBase ID: 679468
• Molecular Formular: C18H27N7O
• Molecular Mass: 357.45328
• Monoisotopic Mass: 357.22770852
• SMILES: c12n(nc(c1)CCC(=O)NCCN(C)C)CCCN(c1ncccn1)C2
• Canonical SMILES: CN(CCNC(=O)CCc1nn2c(c1)CN(CCC2)c1ncccn1)C
• InChI: InChI=1S/C18H27N7O/c1-23(2)12-9-19-17(26)6-5-15-13-16-14-24(10-4-11-25(16)22-15)18-20-7-3-8-21-18/h3,7-8,13H,4-6,9-12,14H2,1-2H3,(H,19,26)
• InChIKey: USAAWJLYWCEIKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-3-[5-(pyrimidin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-3-[5-(pyrimidin-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• Synonyms: N-[2-(dimethylamino)ethyl]-3-[5-(2-pyrimidinyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.362111
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7012
• LogD (pH = 7.4): -0.95073503
• Log P: 0.18894532
• Molar Refractivity: 113.6096 cm^3
• Polarizability: 38.271 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.0
• LOG S: -3.12
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 7