6-methyl-1-(3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}propyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 336593
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: n1(c(=O)cccc1C)CCCNc1nc(c2cnccc2)ccn1
• Canonical SMILES: Cc1cccc(=O)n1CCCNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C18H19N5O/c1-14-5-2-7-17(24)23(14)12-4-10-20-18-21-11-8-16(22-18)15-6-3-9-19-13-15/h2-3,5-9,11,13H,4,10,12H2,1H3,(H,20,21,22)
• InChIKey: VNRABPWPNDBJRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1-(3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}propyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-methyl-1-(3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}propyl)pyridin-2-one
• Synonyms: 6-methyl-1-(3-{[4-(3-pyridinyl)-2-pyrimidinyl]amino}propyl)-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.71798
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3209028
• LogD (pH = 7.4): 1.3474009
• Log P: 1.3477483
• Molar Refractivity: 97.1269 cm^3
• Polarizability: 36.31145 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.35
• LOG S: -2.96
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6