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

• ChemBase ID: 863144
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: N1(c2c3c(CN(C(=O)c4cnccc4)CC3)ncn2)CC(C1)N
• Canonical SMILES: NC1CN(C1)c1ncnc2c1CCN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C16H18N6O/c17-12-7-22(8-12)15-13-3-5-21(9-14(13)19-10-20-15)16(23)11-2-1-4-18-6-11/h1-2,4,6,10,12H,3,5,7-9,17H2
• InChIKey: CNDDPHQQKYGBTN-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]azetidin-3-amine
• IUPAC Traditional name: 1-[7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]azetidin-3-amine
• Synonyms: 1-[7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]azetidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.2045434
• LogD (pH = 7.4): -2.0325248
• Log P: -0.23035133
• Molar Refractivity: 87.2303 cm^3
• Polarizability: 32.3333 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: -2.35
• LOG S: -0.77
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 2