N-cyclopropyl-7-(2,3-dihydro-1-benzofuran-5-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 608146
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(c2c(ncn1)CCN(C(=O)c1cc3c(OCC3)cc1)CC2)NC1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)CCO2)N1CCc2c(CC1)ncnc2NC1CC1
• InChI: InChI=1S/C20H22N4O2/c25-20(14-1-4-18-13(11-14)7-10-26-18)24-8-5-16-17(6-9-24)21-12-22-19(16)23-15-2-3-15/h1,4,11-12,15H,2-3,5-10H2,(H,21,22,23)
• InChIKey: JTCVBNJACDGERC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-7-(2,3-dihydro-1-benzofuran-5-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-cyclopropyl-7-(2,3-dihydro-1-benzofuran-5-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-cyclopropyl-7-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.20377
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7910126
• LogD (pH = 7.4): 1.8448589
• Log P: 1.8455915
• Molar Refractivity: 101.1848 cm^3
• Polarizability: 37.091408 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -3.51
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 3