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

• ChemBase ID: 747662
• Molecular Formular: C12H20N6
• Molecular Mass: 248.3274
• Monoisotopic Mass: 248.17494467
• SMILES: c1(nc(nc2c1CCNC2)N)N1CCC(CC1)N
• Canonical SMILES: NC1CCN(CC1)c1nc(N)nc2c1CCNC2
• InChI: InChI=1S/C12H20N6/c13-8-2-5-18(6-3-8)11-9-1-4-15-7-10(9)16-12(14)17-11/h8,15H,1-7,13H2,(H2,14,16,17)
• InChIKey: CTROSXKWNCGLSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.321968
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.8643208
• LogD (pH = 7.4): -3.6035402
• Log P: -0.50701606
• Molar Refractivity: 73.528 cm^3
• Polarizability: 27.062494 Å^3
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.08
• LOG S: 0.6
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 1