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

• ChemBase ID: 392010
• Molecular Formular: C18H18N6
• Molecular Mass: 318.37572
• Monoisotopic Mass: 318.15929461
• SMILES: n1c(c2c(nc1c1ccncc1)CNCC2)NCc1cnccc1
• Canonical SMILES: n1ccc(cc1)c1nc(NCc2cccnc2)c2c(n1)CNCC2
• InChI: InChI=1S/C18H18N6/c1-2-13(10-20-6-1)11-22-18-15-5-9-21-12-16(15)23-17(24-18)14-3-7-19-8-4-14/h1-4,6-8,10,21H,5,9,11-12H2,(H,22,23,24)
• InChIKey: WMALERKSHGLSFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.93038
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0745461
• LogD (pH = 7.4): 0.75560856
• Log P: 1.5543797
• Molar Refractivity: 104.9749 cm^3
• Polarizability: 35.835373 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: -0.34
• LOG S: -0.23
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 4