1-(azepan-1-yl)-3-{[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}propan-2-ol

• ChemBase ID: 526647
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: n1c(nc2c(c1NCC(CN1CCCCCC1)O)CNC2)c1cnccc1
• Canonical SMILES: OC(CN1CCCCCC1)CNc1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C20H28N6O/c27-16(14-26-8-3-1-2-4-9-26)11-23-20-17-12-22-13-18(17)24-19(25-20)15-6-5-7-21-10-15/h5-7,10,16,22,27H,1-4,8-9,11-14H2,(H,23,24,25)
• InChIKey: HKTVGXLLQZTXKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-{[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}propan-2-ol
• IUPAC Traditional name: 1-(azepan-1-yl)-3-{[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}propan-2-ol
• Synonyms: 1-(1-azepanyl)-3-{[2-(3-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.508808
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.0845923
• LogD (pH = 7.4): -0.84829587
• Log P: 1.3731911
• Molar Refractivity: 118.4888 cm^3
• Polarizability: 41.522484 Å^3
• Polar Surface Area: 86.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.13
• LOG S: -1.84
• Polar Surface Area: 86.2 Å^2
• Rotatable Bonds: 6