(3S)-1-[2-amino-7-(pyrazine-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-ol

• ChemBase ID: 569504
• Molecular Formular: C17H21N7O2
• Molecular Mass: 355.39434
• Monoisotopic Mass: 355.17567295
• SMILES: c1(nc(nc2c1CCN(C(=O)c1nccnc1)CC2)N)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc(N)nc2c1CCN(CC2)C(=O)c1cnccn1
• InChI: InChI=1S/C17H21N7O2/c18-17-21-13-3-8-23(16(26)14-9-19-4-5-20-14)7-2-12(13)15(22-17)24-6-1-11(25)10-24/h4-5,9,11,25H,1-3,6-8,10H2,(H2,18,21,22)/t11-/m0/s1
• InChIKey: PBDHJHJEDOCPLV-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-[2-amino-7-(pyrazine-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-ol
• IUPAC Traditional name: (3S)-1-[2-amino-7-(pyrazine-2-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-ol
• Synonyms: (3S)-1-[2-amino-7-(pyrazin-2-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.824003
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.84574
• LogD (pH = 7.4): -0.8655931
• Log P: -0.8084591
• Molar Refractivity: 97.2551 cm^3
• Polarizability: 35.424843 Å^3
• Polar Surface Area: 121.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.92
• LOG S: -1.46
• Polar Surface Area: 121.36 Å^2
• Rotatable Bonds: 2