1-benzyl-N-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-amine

• ChemBase ID: 517418
• Molecular Formular: C19H25N5
• Molecular Mass: 323.4353
• Monoisotopic Mass: 323.21099583
• SMILES: c1(c2c(ncn1)CCNCC2)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H25N5/c1-2-4-15(5-3-1)12-24-11-8-16(13-24)23-19-17-6-9-20-10-7-18(17)21-14-22-19/h1-5,14,16,20H,6-13H2,(H,21,22,23)
• InChIKey: RXVODOSSSACWSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-amine
• IUPAC Traditional name: 1-benzyl-N-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-amine
• Synonyms: N-(1-benzylpyrrolidin-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.356655
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.3813667
• LogD (pH = 7.4): -1.5476261
• Log P: 1.7250125
• Molar Refractivity: 99.1627 cm^3
• Polarizability: 37.29056 Å^3
• Polar Surface Area: 53.08 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: 1.52
• LOG S: -1.85
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 4