N-(cyclopent-3-en-1-yl)-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 559964
• Molecular Formular: C18H21N5
• Molecular Mass: 307.39284
• Monoisotopic Mass: 307.1796957
• SMILES: c1(nc(nc2c1CCNCC2)c1ccncc1)NC1CC=CC1
• Canonical SMILES: N1CCc2c(CC1)c(NC1CC=CC1)nc(n2)c1ccncc1
• InChI: InChI=1S/C18H21N5/c1-2-4-14(3-1)21-18-15-7-11-20-12-8-16(15)22-17(23-18)13-5-9-19-10-6-13/h1-2,5-6,9-10,14,20H,3-4,7-8,11-12H2,(H,21,22,23)
• InChIKey: DHRXUNCWOHAPBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopent-3-en-1-yl)-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-(cyclopent-3-en-1-yl)-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-cyclopent-3-en-1-yl-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.37941
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.066178
• LogD (pH = 7.4): 0.11897335
• Log P: 2.23091
• Molar Refractivity: 104.7484 cm^3
• Polarizability: 35.310066 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.16
• LOG S: -1.43
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 3