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

• ChemBase ID: 348640
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: c1(c(nc(nc1)N)c1ccccc1)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H21N7O/c20-19-23-12-16(17(24-19)13-5-2-1-3-6-13)18(27)22-10-14-9-15-11-21-7-4-8-26(15)25-14/h1-3,5-6,9,12,21H,4,7-8,10-11H2,(H,22,27)(H2,20,23,24)
• InChIKey: PBNHQKXLWHIGRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.346033
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.2792377
• LogD (pH = 7.4): -0.6495
• Log P: 0.6075774
• Molar Refractivity: 115.1237 cm^3
• Polarizability: 39.78641 Å^3
• Polar Surface Area: 110.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.14
• LOG S: -3.28
• Polar Surface Area: 110.75 Å^2
• Rotatable Bonds: 4