methyl 5-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 590018
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: c1(nn2c(c1)CN(Cc1cnc(nc1)NCC)CCC2)C(=O)OC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCn2c(C1)cc(n2)C(=O)OC
• InChI: InChI=1S/C16H22N6O2/c1-3-17-16-18-8-12(9-19-16)10-21-5-4-6-22-13(11-21)7-14(20-22)15(23)24-2/h7-9H,3-6,10-11H2,1-2H3,(H,17,18,19)
• InChIKey: SHTOTMLSNVXSJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-{[2-(ethylamino)pyrimidin-5-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.00699
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1122608
• LogD (pH = 7.4): 0.4121437
• Log P: 0.6496007
• Molar Refractivity: 104.0966 cm^3
• Polarizability: 34.151035 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.3
• LOG S: -1.72
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6