1-(cyclopropylmethyl)-2-(propan-2-yl)-4-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}-1,4-diazepane

• ChemBase ID: 694614
• Molecular Formular: C22H33N5O
• Molecular Mass: 383.53032
• Monoisotopic Mass: 383.2685107
• SMILES: c12c(c(C(=O)N3CC(N(CC4CC4)CCC3)C(C)C)cc(n2)C)c(nn1C)C
• Canonical SMILES: Cc1cc(C(=O)N2CCCN(C(C2)C(C)C)CC2CC2)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C22H33N5O/c1-14(2)19-13-27(10-6-9-26(19)12-17-7-8-17)22(28)18-11-15(3)23-21-20(18)16(4)24-25(21)5/h11,14,17,19H,6-10,12-13H2,1-5H3
• InChIKey: WMQRIUZVIUTXEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-2-(propan-2-yl)-4-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}-1,4-diazepane
• IUPAC Traditional name: 1-(cyclopropylmethyl)-2-isopropyl-4-{1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl}-1,4-diazepane
• Synonyms: 4-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2778883
• LogD (pH = 7.4): -0.041657425
• Log P: 2.122233
• Molar Refractivity: 123.4115 cm^3
• Polarizability: 43.37683 Å^3
• Polar Surface Area: 54.26 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: 2.49
• LOG S: -4.12
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4