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

• ChemBase ID: 672058
• Molecular Formular: C11H17N5
• Molecular Mass: 219.28618
• Monoisotopic Mass: 219.14839557
• SMILES: c1(N2CC(CC2)N)c2c(ncn1)CNCC2
• Canonical SMILES: NC1CCN(C1)c1ncnc2c1CCNC2
• InChI: InChI=1S/C11H17N5/c12-8-2-4-16(6-8)11-9-1-3-13-5-10(9)14-7-15-11/h7-8,13H,1-6,12H2
• InChIKey: HSUABPVJIUBIOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}pyrrolidin-3-amine
• IUPAC Traditional name: 1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}pyrrolidin-3-amine
• Synonyms: 1-(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): -5.710561
• LogD (pH = 7.4): -3.317018
• Log P: -0.41683587
• Molar Refractivity: 64.0162 cm^3
• Polarizability: 24.078915 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.64
• LOG S: 0.66
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 1