N,N-diethyl-1-[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 720696
• Molecular Formular: C22H30N6O
• Molecular Mass: 394.5132
• Monoisotopic Mass: 394.24810961
• SMILES: c1(nc(nc2c1CCNC2)c1ccncc1)N1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)c1nc(nc2c1CCNC2)c1ccncc1)CC
• InChI: InChI=1S/C22H30N6O/c1-3-27(4-2)22(29)17-6-5-13-28(15-17)21-18-9-12-24-14-19(18)25-20(26-21)16-7-10-23-11-8-16/h7-8,10-11,17,24H,3-6,9,12-15H2,1-2H3
• InChIKey: NKWYVUKDJYJIOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N,N-diethyl-1-[2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
• Synonyms: N,N-diethyl-1-(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.2606216
• LogD (pH = 7.4): 1.4973214
• Log P: 2.2908673
• Molar Refractivity: 126.0947 cm^3
• Polarizability: 44.189384 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.4
• LOG S: -2.42
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 5