1-{4-[({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)methyl]phenyl}pyrrolidin-2-one

• ChemBase ID: 350432
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: N1(C(=O)CCC1)c1ccc(CNc2c3c(ncn2)CCNCC3)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C19H23N5O/c25-18-2-1-11-24(18)15-5-3-14(4-6-15)12-21-19-16-7-9-20-10-8-17(16)22-13-23-19/h3-6,13,20H,1-2,7-12H2,(H,21,22,23)
• InChIKey: CYNATWNMAGGRBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)methyl]phenyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-[4-({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-ylamino}methyl)phenyl]pyrrolidin-2-one
• Synonyms: 1-{4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]phenyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.36923
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.096618
• LogD (pH = 7.4): -0.99571854
• Log P: 1.0869455
• Molar Refractivity: 99.4512 cm^3
• Polarizability: 36.946194 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.84
• LOG S: -2.38
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 4