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

• ChemBase ID: 445765
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: c12n(nc(c1)CNc1nc(nc(c1C)C)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: Cc1nc(NCc2cc3n(n2)CCCN(C3)C(=O)C2CCC2)c(c(n1)C)C
• InChI: InChI=1S/C20H28N6O/c1-13-14(2)22-15(3)23-19(13)21-11-17-10-18-12-25(8-5-9-26(18)24-17)20(27)16-6-4-7-16/h10,16H,4-9,11-12H2,1-3H3,(H,21,22,23)
• InChIKey: NDPXOKGMPVRCBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.665918
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.49056292
• LogD (pH = 7.4): 1.715286
• Log P: 1.821575
• Molar Refractivity: 118.0685 cm^3
• Polarizability: 39.541073 Å^3
• Polar Surface Area: 75.94 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: 1.64
• LOG S: -3.29
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4