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

• ChemBase ID: 501142
• Molecular Formular: C17H21N5
• Molecular Mass: 295.38214
• Monoisotopic Mass: 295.1796957
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)N1CC(CC1)N
• Canonical SMILES: NC1CCN(C1)c1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C17H21N5/c18-13-7-9-22(11-13)17-14-6-8-19-10-15(14)20-16(21-17)12-4-2-1-3-5-12/h1-5,13,19H,6-11,18H2
• InChIKey: DSZJFNGJOOZYSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}pyrrolidin-3-amine
• IUPAC Traditional name: 1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}pyrrolidin-3-amine
• Synonyms: 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: 2
• LogD (pH = 5.5): -3.628767
• LogD (pH = 7.4): -1.0565014
• Log P: 2.1031156
• Molar Refractivity: 99.4273 cm^3
• Polarizability: 34.373352 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.2
• LOG S: -0.52
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 2