N-[2-(methylamino)ethyl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide

• ChemBase ID: 498164
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NCCNC)CC1
• Canonical SMILES: CNCCNC(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C22H29N5O/c1-23-12-13-24-22(28)17-10-14-27(15-11-17)21-18-8-5-9-19(18)25-20(26-21)16-6-3-2-4-7-16/h2-4,6-7,17,23H,5,8-15H2,1H3,(H,24,28)
• InChIKey: STPNRBDRUPIRID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(methylamino)ethyl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide
• IUPAC Traditional name: N-[2-(methylamino)ethyl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide
• Synonyms: N-[2-(methylamino)ethyl]-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592456
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.48646224
• LogD (pH = 7.4): 1.0376384
• Log P: 3.200499
• Molar Refractivity: 123.1581 cm^3
• Polarizability: 43.172165 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.0
• LOG S: -3.67
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 6