methyl 4-({[4-(pyridin-3-yl)pyrimidin-2-yl]amino}methyl)benzoate

• ChemBase ID: 349411
• Molecular Formular: C18H16N4O2
• Molecular Mass: 320.34524
• Monoisotopic Mass: 320.12732577
• SMILES: n1c(nccc1c1cnccc1)NCc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C18H16N4O2/c1-24-17(23)14-6-4-13(5-7-14)11-21-18-20-10-8-16(22-18)15-3-2-9-19-12-15/h2-10,12H,11H2,1H3,(H,20,21,22)
• InChIKey: DLQTWNZHCZSRAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({[4-(pyridin-3-yl)pyrimidin-2-yl]amino}methyl)benzoate
• IUPAC Traditional name: methyl 4-({[4-(pyridin-3-yl)pyrimidin-2-yl]amino}methyl)benzoate
• Synonyms: methyl 4-({[4-(3-pyridinyl)-2-pyrimidinyl]amino}methyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.559532
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7183208
• LogD (pH = 7.4): 2.744312
• Log P: 2.744653
• Molar Refractivity: 92.1073 cm^3
• Polarizability: 35.586357 Å^3
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.44
• LOG S: -3.45
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 6