6-methyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 327169
• Molecular Formular: C16H19N7O
• Molecular Mass: 325.36836
• Monoisotopic Mass: 325.16510826
• SMILES: c12c(cnn1cc(cn2)C)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H19N7O/c1-11-6-18-15-14(9-20-23(15)10-11)16(24)19-7-12-5-13-8-17-3-2-4-22(13)21-12/h5-6,9-10,17H,2-4,7-8H2,1H3,(H,19,24)
• InChIKey: MYYREIDGVURLJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.631484
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0442622
• LogD (pH = 7.4): -1.4157602
• Log P: -0.15869981
• Molar Refractivity: 111.8056 cm^3
• Polarizability: 33.347874 Å^3
• Polar Surface Area: 89.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.12
• LOG S: -2.98
• Polar Surface Area: 89.14 Å^2
• Rotatable Bonds: 3