N-[2-(dimethylamino)ethyl]-5-(9H-purin-6-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 752435
• Molecular Formular: C17H23N9O
• Molecular Mass: 369.42422
• Monoisotopic Mass: 369.2025564
• SMILES: c1(nn2c(c1)CN(c1c3c([nH]cn3)ncn1)CCC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CCC2)c1ncnc2c1nc[nH]2)C
• InChI: InChI=1S/C17H23N9O/c1-24(2)7-4-18-17(27)13-8-12-9-25(5-3-6-26(12)23-13)16-14-15(20-10-19-14)21-11-22-16/h8,10-11H,3-7,9H2,1-2H3,(H,18,27)(H,19,20,21,22)
• InChIKey: AMQKOZVMUDKOIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-5-(9H-purin-6-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-5-(9H-purin-6-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-5-(9H-purin-6-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.855562
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.1459377
• LogD (pH = 7.4): -1.29821
• Log P: -0.330263
• Molar Refractivity: 114.2396 cm^3
• Polarizability: 38.06777 Å^3
• Polar Surface Area: 107.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.51
• LOG S: -2.33
• Polar Surface Area: 107.86 Å^2
• Rotatable Bonds: 5