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

• ChemBase ID: 442698
• Molecular Formular: C18H18N6
• Molecular Mass: 318.37572
• Monoisotopic Mass: 318.15929461
• SMILES: n1c(nc2c(c1NCc1ncccc1)CCNC2)c1cnccc1
• Canonical SMILES: c1ccc(nc1)CNc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C18H18N6/c1-2-8-21-14(5-1)11-22-18-15-6-9-20-12-16(15)23-17(24-18)13-4-3-7-19-10-13/h1-5,7-8,10,20H,6,9,11-12H2,(H,22,23,24)
• InChIKey: PDTTVOAUOVEDFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.824934
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8461378
• LogD (pH = 7.4): 0.9211645
• Log P: 1.7134902
• Molar Refractivity: 104.4527 cm^3
• Polarizability: 35.83807 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: -0.15
• LOG S: -0.4
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 4