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

• ChemBase ID: 654868
• Molecular Formular: C19H20N6
• Molecular Mass: 332.4023
• Monoisotopic Mass: 332.17494467
• SMILES: n1c(nc2c(c1NCCc1cnccc1)CCNC2)c1ccncc1
• Canonical SMILES: n1ccc(cc1)c1nc(NCCc2cccnc2)c2c(n1)CNCC2
• InChI: InChI=1S/C19H20N6/c1-2-14(12-21-7-1)3-11-23-19-16-6-10-22-13-17(16)24-18(25-19)15-4-8-20-9-5-15/h1-2,4-5,7-9,12,22H,3,6,10-11,13H2,(H,23,24,25)
• InChIKey: AUFJYFDRFZRYPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9886819
• LogD (pH = 7.4): 1.0249722
• Log P: 1.8286793
• Molar Refractivity: 109.7299 cm^3
• Polarizability: 37.60463 Å^3
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.22
• LOG S: -0.81
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 5