1-(cyclopropylmethyl)-2-(propan-2-yl)-4-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-1,4-diazepane

• ChemBase ID: 511511
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1nn2c(c1)nccc2)C
• InChI: InChI=1S/C19H27N5O/c1-14(2)17-13-23(9-4-8-22(17)12-15-5-6-15)19(25)16-11-18-20-7-3-10-24(18)21-16/h3,7,10-11,14-15,17H,4-6,8-9,12-13H2,1-2H3
• InChIKey: NWZITGOVTLUXAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-2-(propan-2-yl)-4-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-1,4-diazepane
• IUPAC Traditional name: 1-(cyclopropylmethyl)-2-isopropyl-4-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-1,4-diazepane
• Synonyms: 2-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9676919
• LogD (pH = 7.4): 0.5107229
• Log P: 2.3285422
• Molar Refractivity: 108.5453 cm^3
• Polarizability: 37.398357 Å^3
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.09
• LOG S: -2.62
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 4