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

• ChemBase ID: 485525
• Molecular Formular: C19H25N5
• Molecular Mass: 323.4353
• Monoisotopic Mass: 323.21099583
• SMILES: c12c(ncnc1CCNCC2)NCc1cc(N2CCCC2)ccc1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C19H25N5/c1-2-11-24(10-1)16-5-3-4-15(12-16)13-21-19-17-6-8-20-9-7-18(17)22-14-23-19/h3-5,12,14,20H,1-2,6-11,13H2,(H,21,22,23)
• InChIKey: JTHLWJOCRCRKMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.365389
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0050254
• LogD (pH = 7.4): 0.18803234
• Log P: 2.2720075
• Molar Refractivity: 100.5466 cm^3
• Polarizability: 36.896156 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: 3
• H Donor: 2
• Log P: 1.86
• LOG S: -2.14
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 4