N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 476210
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: n1c(nc2c(c1NC[C@@H]1Oc3c(CC1)cccc3)CNC2)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1nc(NC[C@H]2CCc3c(O2)cccc3)c2c(n1)CNC2
• InChI: InChI=1S/C21H21N5O/c1-2-6-19-14(4-1)7-8-16(27-19)11-24-21-17-12-23-13-18(17)25-20(26-21)15-5-3-9-22-10-15/h1-6,9-10,16,23H,7-8,11-13H2,(H,24,25,26)/t16-/m1/s1
• InChIKey: QKBOUHPFXNJAPC-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.89379
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7658336
• LogD (pH = 7.4): 2.4573977
• Log P: 2.8994868
• Molar Refractivity: 115.8972 cm^3
• Polarizability: 40.367756 Å^3
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.69
• LOG S: -2.26
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 4