3-(1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidin-3-yl)propanamide

• ChemBase ID: 741163
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)N1CC(CCC(=O)N)CCC1
• Canonical SMILES: NC(=O)CCC1CCCN(C1)c1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C21H27N5O/c22-19(27)9-8-15-5-4-12-26(14-15)21-17-10-11-23-13-18(17)24-20(25-21)16-6-2-1-3-7-16/h1-3,6-7,15,23H,4-5,8-14H2,(H2,22,27)
• InChIKey: VHXLJOBUECVNDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidin-3-yl)propanamide
• IUPAC Traditional name: 3-(1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidin-3-yl)propanamide
• Synonyms: 3-[1-(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperidin-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.075045
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3411708
• LogD (pH = 7.4): 2.0965638
• Log P: 2.8926706
• Molar Refractivity: 118.2141 cm^3
• Polarizability: 41.40488 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.87
• LOG S: -2.61
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5