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

• ChemBase ID: 651808
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(c2c(ncn1)CCN(C(=O)C1Oc3c(C1)cccc3)CC2)NC1CC1
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)N1CCc2c(CC1)ncnc2NC1CC1
• InChI: InChI=1S/C20H22N4O2/c25-20(18-11-13-3-1-2-4-17(13)26-18)24-9-7-15-16(8-10-24)21-12-22-19(15)23-14-5-6-14/h1-4,12,14,18H,5-11H2,(H,21,22,23)
• InChIKey: XDCZBFQHFBNWCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.688323
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8233688
• LogD (pH = 7.4): 1.8772156
• Log P: 1.8779483
• Molar Refractivity: 99.7585 cm^3
• Polarizability: 37.382645 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: 2.2
• LOG S: -3.63
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 3