1-[7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-amine

• ChemBase ID: 774695
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c12c(N3CCC(CC3)N)ncnc1CN(C(=O)c1cnccc1)CC2
• Canonical SMILES: NC1CCN(CC1)c1ncnc2c1CCN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C18H22N6O/c19-14-3-7-23(8-4-14)17-15-5-9-24(11-16(15)21-12-22-17)18(25)13-2-1-6-20-10-13/h1-2,6,10,12,14H,3-5,7-9,11,19H2
• InChIKey: FNTXQEUWRPRSDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-amine
• IUPAC Traditional name: 1-[7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-amine
• Synonyms: 1-[7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.1532276
• LogD (pH = 7.4): -2.5959787
• Log P: -0.11043185
• Molar Refractivity: 96.9611 cm^3
• Polarizability: 36.008057 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.44
• LOG S: -1.75
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 2