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

• ChemBase ID: 516143
• Molecular Formular: C20H28N6
• Molecular Mass: 352.47652
• Monoisotopic Mass: 352.23754493
• SMILES: c1(nc(nc2c1CCNC2)c1ncccc1)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)c1nc(nc2c1CCNC2)c1ccccn1)CC
• InChI: InChI=1S/C20H28N6/c1-3-25(4-2)15-9-12-26(14-15)20-16-8-11-21-13-18(16)23-19(24-20)17-7-5-6-10-22-17/h5-7,10,15,21H,3-4,8-9,11-14H2,1-2H3
• InChIKey: IOSRFZLTQFPJBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.2720592
• LogD (pH = 7.4): -0.20959796
• Log P: 2.7558863
• Molar Refractivity: 116.4649 cm^3
• Polarizability: 40.847275 Å^3
• Polar Surface Area: 57.18 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: 0.72
• LOG S: -1.38
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 5