3,3-dimethyl-1-[(5-{[(1s,4s)-4-aminocyclohexyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea

• ChemBase ID: 586795
• Molecular Formular: C18H32N6O
• Molecular Mass: 348.48628
• Monoisotopic Mass: 348.26375967
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)C[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C18H32N6O/c1-22(2)18(25)20-11-16-10-17-13-23(8-3-9-24(17)21-16)12-14-4-6-15(19)7-5-14/h10,14-15H,3-9,11-13,19H2,1-2H3,(H,20,25)/t14-,15+
• InChIKey: CRJZBGUFHIOFJJ-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-[(5-{[(1s,4s)-4-aminocyclohexyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea
• IUPAC Traditional name: 3,3-dimethyl-1-[(5-{[(1s,4s)-4-aminocyclohexyl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea
• Synonyms: N'-({5-[(cis-4-aminocyclohexyl)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: 14.96356
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.7672467
• LogD (pH = 7.4): -3.7080858
• Log P: -0.088484965
• Molar Refractivity: 111.2151 cm^3
• Polarizability: 38.615047 Å^3
• Polar Surface Area: 79.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.24
• LOG S: -2.85
• Polar Surface Area: 79.42 Å^2
• Rotatable Bonds: 4