(2S)-2-amino-3-(1H-imidazol-4-yl)-1-[4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]propan-1-one

• ChemBase ID: 466544
• Molecular Formular: C18H25N7O
• Molecular Mass: 355.4374
• Monoisotopic Mass: 355.21205846
• SMILES: c1(c2c(ncn1)CCN(C(=O)[C@H](Cc1nc[nH]c1)N)CC2)N1CCCC1
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)N1CCc2c(CC1)ncnc2N1CCCC1
• InChI: InChI=1S/C18H25N7O/c19-15(9-13-10-20-11-21-13)18(26)25-7-3-14-16(4-8-25)22-12-23-17(14)24-5-1-2-6-24/h10-12,15H,1-9,19H2,(H,20,21)/t15-/m0/s1
• InChIKey: WMGJXTAKVQMIDO-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(1H-imidazol-4-yl)-1-[4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]propan-1-one
• IUPAC Traditional name: (2S)-2-amino-3-(1H-imidazol-4-yl)-1-[4-(pyrrolidin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]propan-1-one
• Synonyms: (2S)-3-(1H-imidazol-4-yl)-1-oxo-1-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl)propan-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.09211
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.833501
• LogD (pH = 7.4): -0.68132854
• Log P: -0.10298728
• Molar Refractivity: 100.1557 cm^3
• Polarizability: 37.629063 Å^3
• Polar Surface Area: 104.03 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: -0.32
• LOG S: -2.83
• Polar Surface Area: 104.03 Å^2
• Rotatable Bonds: 4