1-[1,3-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-methyl-1,4-diazepan-5-one

• ChemBase ID: 453307
• Molecular Formular: C18H21N7O
• Molecular Mass: 351.40564
• Monoisotopic Mass: 351.18075833
• SMILES: c12c(c(nc(n1)c1ccncc1)N1CCC(=O)NCC1C)c(nn2C)C
• Canonical SMILES: O=C1NCC(N(CC1)c1nc(nc2c1c(C)nn2C)c1ccncc1)C
• InChI: InChI=1S/C18H21N7O/c1-11-10-20-14(26)6-9-25(11)18-15-12(2)23-24(3)17(15)21-16(22-18)13-4-7-19-8-5-13/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,20,26)
• InChIKey: SZIBGELHJBPZLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1,3-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-methyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[1,3-dimethyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-2-methyl-1,4-diazepan-5-one
• Synonyms: 1-[1,3-dimethyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-methyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.172806
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.366527
• LogD (pH = 7.4): 1.3811406
• Log P: 1.3813298
• Molar Refractivity: 120.4465 cm^3
• Polarizability: 37.76131 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.84
• LOG S: -2.35
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 2