3-({2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)-1-(4-methylpiperidin-1-yl)propan-1-one

• ChemBase ID: 346045
• Molecular Formular: C17H27N5O
• Molecular Mass: 317.42918
• Monoisotopic Mass: 317.22156051
• SMILES: c1(nc(nc2c1CCNC2)C)NCCC(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)CCNc1nc(C)nc2c1CCNC2
• InChI: InChI=1S/C17H27N5O/c1-12-5-9-22(10-6-12)16(23)4-8-19-17-14-3-7-18-11-15(14)20-13(2)21-17/h12,18H,3-11H2,1-2H3,(H,19,20,21)
• InChIKey: AFGWFMYSQLJNEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)-1-(4-methylpiperidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-({2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)-1-(4-methylpiperidin-1-yl)propan-1-one
• Synonyms: 2-methyl-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3912988
• LogD (pH = 7.4): 0.3464842
• Log P: 0.9501977
• Molar Refractivity: 92.9796 cm^3
• Polarizability: 34.738144 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.02
• LOG S: -2.39
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 4