N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4,6-dimethylpyrimidin-2-amine

• ChemBase ID: 684690
• Molecular Formular: C20H30N6
• Molecular Mass: 354.4924
• Monoisotopic Mass: 354.25319499
• SMILES: c12n(nc(c1)CNc1nc(cc(n1)C)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: Cc1cc(C)nc(n1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H30N6/c1-15-11-16(2)23-20(22-15)21-13-17-12-19-14-25(9-6-10-26(19)24-17)18-7-4-3-5-8-18/h11-12,18H,3-10,13-14H2,1-2H3,(H,21,22,23)
• InChIKey: YGJUUPWPAYWFQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4,6-dimethylpyrimidin-2-amine
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4,6-dimethylpyrimidin-2-amine
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4,6-dimethylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.174239
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4920762
• LogD (pH = 7.4): 1.431053
• Log P: 2.2469482
• Molar Refractivity: 117.3697 cm^3
• Polarizability: 39.84704 Å^3
• Polar Surface Area: 58.87 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: 2.89
• LOG S: -3.25
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4