3-methyl-1-[7-(1-methyl-1H-pyrrole-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidine

• ChemBase ID: 538322
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c1(c2c(ncn1)CCN(C(=O)c1n(ccc1)C)CC2)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)c1ncnc2c1CCN(CC2)C(=O)c1cccn1C
• InChI: InChI=1S/C20H27N5O/c1-15-5-3-10-25(13-15)19-16-7-11-24(12-8-17(16)21-14-22-19)20(26)18-6-4-9-23(18)2/h4,6,9,14-15H,3,5,7-8,10-13H2,1-2H3
• InChIKey: FJPYBEJIAKMBGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[7-(1-methyl-1H-pyrrole-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidine
• IUPAC Traditional name: 3-methyl-1-[7-(1-methylpyrrole-2-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidine
• Synonyms: 4-(3-methylpiperidin-1-yl)-7-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5270643
• LogD (pH = 7.4): 2.57138
• Log P: 2.5719757
• Molar Refractivity: 104.5822 cm^3
• Polarizability: 38.52996 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.95
• LOG S: -2.59
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 2