methyl 2-{[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}pentanoate

• ChemBase ID: 363001
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c12c(c(nc(n1)c1ncccc1)NC(C(=O)OC)CCC)c(nn2C)C
• Canonical SMILES: CCCC(C(=O)OC)Nc1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C18H22N6O2/c1-5-8-13(18(25)26-4)20-16-14-11(2)23-24(3)17(14)22-15(21-16)12-9-6-7-10-19-12/h6-7,9-10,13H,5,8H2,1-4H3,(H,20,21,22)
• InChIKey: JBNXQSNBUIPUAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}pentanoate
• IUPAC Traditional name: methyl 2-{[1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}pentanoate
• Synonyms: methyl N-[1,3-dimethyl-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]norvalinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.435556
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7749517
• LogD (pH = 7.4): 2.7750547
• Log P: 2.775056
• Molar Refractivity: 120.3596 cm^3
• Polarizability: 38.055206 Å^3
• Polar Surface Area: 94.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.64
• LOG S: -3.19
• Polar Surface Area: 94.82 Å^2
• Rotatable Bonds: 7