2-[({2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)methyl]-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase ID: 365507
• Molecular Formular: C18H24N8O2
• Molecular Mass: 384.43556
• Monoisotopic Mass: 384.20222205
• SMILES: c12nc(oc1ncnc2NCc1nn2c(c1)CN(C(=O)N(C)C)CCC2)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C18H24N8O2/c1-4-14-22-15-16(20-11-21-17(15)28-14)19-9-12-8-13-10-25(18(27)24(2)3)6-5-7-26(13)23-12/h8,11H,4-7,9-10H2,1-3H3,(H,19,20,21)
• InChIKey: RLXLMIPNTUKZEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)methyl]-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC Traditional name: 2-[({2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)methyl]-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• Synonyms: 2-{[(2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)amino]methyl}-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.405395
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.021282837
• LogD (pH = 7.4): -0.02101148
• Log P: -0.021007976
• Molar Refractivity: 115.9666 cm^3
• Polarizability: 38.934498 Å^3
• Polar Surface Area: 105.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.1
• LOG S: -3.4
• Polar Surface Area: 105.21 Å^2
• Rotatable Bonds: 4