N-[2-(1H-imidazol-1-yl)ethyl]-7-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 656576
• Molecular Formular: C18H25N7O
• Molecular Mass: 355.4374
• Monoisotopic Mass: 355.21205846
• SMILES: C(=O)(N1CCc2c(ncnc2CC1)NCCn1cncc1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)N1CCc2c(CC1)c(ncn2)NCCn1ccnc1
• InChI: InChI=1S/C18H25N7O/c26-18(24-7-1-2-8-24)25-9-3-15-16(4-10-25)21-13-22-17(15)20-6-12-23-11-5-19-14-23/h5,11,13-14H,1-4,6-10,12H2,(H,20,21,22)
• InChIKey: KIFNMPLPLZAHER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-1-yl)ethyl]-7-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[2-(imidazol-1-yl)ethyl]-7-(pyrrolidine-1-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[2-(1H-imidazol-1-yl)ethyl]-7-(pyrrolidin-1-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.966661
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5176497
• LogD (pH = 7.4): 0.0020249109
• Log P: 0.07016633
• Molar Refractivity: 101.4819 cm^3
• Polarizability: 37.17049 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.91
• LOG S: -2.57
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 4