2-[3-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)phenyl]-6-(pyridin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 460940
• Molecular Formular: C24H23N5O
• Molecular Mass: 397.47232
• Monoisotopic Mass: 397.19026038
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1cc(CN(CCc2ncccc2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)c1[nH]c(=O)cc(n1)c1cccnc1)CCc1ccccn1
• InChI: InChI=1S/C24H23N5O/c1-29(13-10-21-9-2-3-12-26-21)17-18-6-4-7-19(14-18)24-27-22(15-23(30)28-24)20-8-5-11-25-16-20/h2-9,11-12,14-16H,10,13,17H2,1H3,(H,27,28,30)
• InChIKey: TYIVZXWCJMMPNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)phenyl]-6-(pyridin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-[3-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)phenyl]-6-(pyridin-3-yl)-3H-pyrimidin-4-one
• Synonyms: 2-[3-({methyl[2-(2-pyridinyl)ethyl]amino}methyl)phenyl]-6-(3-pyridinyl)-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.241903
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.90442705
• LogD (pH = 7.4): 0.7719434
• Log P: 1.7478988
• Molar Refractivity: 118.722 cm^3
• Polarizability: 44.926247 Å^3
• Polar Surface Area: 70.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.97
• LOG S: -2.48
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 7