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

• ChemBase ID: 705688
• Molecular Formular: C12H16N6
• Molecular Mass: 244.29564
• Monoisotopic Mass: 244.14364454
• SMILES: c12c(ncnc1CNCC2)NCCc1c[nH]nc1
• Canonical SMILES: C1NCc2c(C1)c(NCCc1c[nH]nc1)ncn2
• InChI: InChI=1S/C12H16N6/c1(9-5-17-18-6-9)4-14-12-10-2-3-13-7-11(10)15-8-16-12/h5-6,8,13H,1-4,7H2,(H,17,18)(H,14,15,16)
• InChIKey: VCXNCESYJIQGAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.51549
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.1742797
• LogD (pH = 7.4): -0.45765737
• Log P: 0.11399865
• Molar Refractivity: 72.32 cm^3
• Polarizability: 25.930227 Å^3
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.08
• LOG S: -1.22
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 4