N-({5-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide

• ChemBase ID: 784397
• Molecular Formular: C19H27N7O
• Molecular Mass: 369.46398
• Monoisotopic Mass: 369.22770852
• SMILES: c1(nc(cc(n1)C)NC)N1Cc2n(nc(c2)CNC(=O)C2CCC2)CCC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C19H27N7O/c1-13-9-17(20-2)23-19(22-13)25-7-4-8-26-16(12-25)10-15(24-26)11-21-18(27)14-5-3-6-14/h9-10,14H,3-8,11-12H2,1-2H3,(H,21,27)(H,20,22,23)
• InChIKey: WYAMPYDJIKMECD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.604337
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5162858
• LogD (pH = 7.4): 0.7585419
• Log P: 1.2463921
• Molar Refractivity: 117.8808 cm^3
• Polarizability: 38.92499 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.79
• LOG S: -3.42
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 5