1-(cyclopropylmethyl)-4-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-2-(propan-2-yl)-1,4-diazepane

• ChemBase ID: 584926
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: c12c(C(=O)N3CC(N(CC4CC4)CCC3)C(C)C)cnn1c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)C(=O)N1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C21H31N5O/c1-14(2)19-13-25(9-5-8-24(19)12-17-6-7-17)21(27)18-11-22-26-16(4)10-15(3)23-20(18)26/h10-11,14,17,19H,5-9,12-13H2,1-4H3
• InChIKey: TYPLWLYJOVLWPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-4-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-2-(propan-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(cyclopropylmethyl)-4-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-2-isopropyl-1,4-diazepane
• Synonyms: 3-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-5,7-dimethylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.25936463
• Log P: 2.2736235
• Molar Refractivity: 118.6585 cm^3
• Polarizability: 40.923748 Å^3
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0887166

供应商提供(Chembridge)

• Log P: 1.25
• LOG S: -2.96
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0