3-{4-[3-(propoxymethyl)pyrrolidin-1-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}pyridine

• ChemBase ID: 604771
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c1(nc(nc2c1CCNC2)c1cnccc1)N1CC(CC1)COCCC
• Canonical SMILES: CCCOCC1CCN(C1)c1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C20H27N5O/c1-2-10-26-14-15-6-9-25(13-15)20-17-5-8-22-12-18(17)23-19(24-20)16-4-3-7-21-11-16/h3-4,7,11,15,22H,2,5-6,8-10,12-14H2,1H3
• InChIKey: ROWKCMNRLZCOSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[3-(propoxymethyl)pyrrolidin-1-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}pyridine
• IUPAC Traditional name: 3-{4-[3-(propoxymethyl)pyrrolidin-1-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}pyridine
• Synonyms: 4-[3-(propoxymethyl)pyrrolidin-1-yl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.03320713
• LogD (pH = 7.4): 1.7301692
• Log P: 2.5186832
• Molar Refractivity: 114.6203 cm^3
• Polarizability: 39.993805 Å^3
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.0
• LOG S: -1.62
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 6