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

• ChemBase ID: 612859
• Molecular Formular: C18H18N6
• Molecular Mass: 318.37572
• Monoisotopic Mass: 318.15929461
• SMILES: n1c(c2c(nc1c1ncccc1)CNCC2)NCc1ncccc1
• Canonical SMILES: c1ccc(nc1)CNc1nc(nc2c1CCNC2)c1ccccn1
• InChI: InChI=1S/C18H18N6/c1-3-8-20-13(5-1)11-22-17-14-7-10-19-12-16(14)23-18(24-17)15-6-2-4-9-21-15/h1-6,8-9,19H,7,10-12H2,(H,22,23,24)
• InChIKey: WNAVDLBVUPZYTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.643372
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.43395197
• LogD (pH = 7.4): 1.3245083
• Log P: 2.1006033
• Molar Refractivity: 104.0807 cm^3
• Polarizability: 35.84475 Å^3
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.16
• LOG S: -0.39
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 4