1-({5-[(2,2-dimethyloxan-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea

• ChemBase ID: 863533
• Molecular Formular: C19H33N5O2
• Molecular Mass: 363.49762
• Monoisotopic Mass: 363.26342532
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)CC1CC(OCC1)(C)C
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C19H33N5O2/c1-19(2)11-15(6-9-26-19)13-23-7-5-8-24-17(14-23)10-16(21-24)12-20-18(25)22(3)4/h10,15H,5-9,11-14H2,1-4H3,(H,20,25)
• InChIKey: LWXCICXFOUPYFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5-[(2,2-dimethyloxan-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• IUPAC Traditional name: 1-({5-[(2,2-dimethyloxan-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• Synonyms: N'-({5-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.963547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1949394
• LogD (pH = 7.4): -0.4211739
• Log P: 0.40977064
• Molar Refractivity: 114.4936 cm^3
• Polarizability: 39.629677 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.63
• LOG S: -2.39
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4