N,N-diethyl-1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}pyrrolidin-3-amine

• ChemBase ID: 691678
• Molecular Formular: C21H29N5
• Molecular Mass: 351.48846
• Monoisotopic Mass: 351.24229595
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)c1nc(nc2c1CCNC2)c1ccccc1)CC
• InChI: InChI=1S/C21H29N5/c1-3-25(4-2)17-11-13-26(15-17)21-18-10-12-22-14-19(18)23-20(24-21)16-8-6-5-7-9-16/h5-9,17,22H,3-4,10-15H2,1-2H3
• InChIKey: KIMIXRVUISPVTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4519677
• LogD (pH = 7.4): 0.6055152
• Log P: 3.6025403
• Molar Refractivity: 118.9938 cm^3
• Polarizability: 41.75625 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.8
• LOG S: -2.29
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 5