N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase ID: 733801
• Molecular Formular: C19H25N7O
• Molecular Mass: 367.4481
• Monoisotopic Mass: 367.21205846
• SMILES: c12nc(cn1cccn2)C(NC(=O)CCc1nn2c(c1)CNCCC2)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)NC(=O)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H25N7O/c1-2-16(17-13-25-9-4-8-21-19(25)23-17)22-18(27)6-5-14-11-15-12-20-7-3-10-26(15)24-14/h4,8-9,11,13,16,20H,2-3,5-7,10,12H2,1H3,(H,22,27)
• InChIKey: YEPMVFYZEIVDNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC Traditional name: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• Synonyms: N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 89.14 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: -0.59
• LOG S: -2.69

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.421024
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0247066
• LogD (pH = 7.4): -1.4022847
• Log P: -0.12786227
• Molar Refractivity: 115.0269 cm^3
• Polarizability: 39.153496 Å^3
• Polar Surface Area: 89.14 Å^2