6-(2-aminoethyl)-2-[4-({methyl[3-(1H-pyrazol-1-yl)propyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 592765
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c1([nH]c(=O)cc(n1)CCN)c1ccc(CN(CCCn2nccc2)C)cc1
• Canonical SMILES: NCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN(CCCn1cccn1)C
• InChI: InChI=1S/C20H26N6O/c1-25(11-3-13-26-12-2-10-22-26)15-16-4-6-17(7-5-16)20-23-18(8-9-21)14-19(27)24-20/h2,4-7,10,12,14H,3,8-9,11,13,15,21H2,1H3,(H,23,24,27)
• InChIKey: ZVRNRSVCSNNQIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-aminoethyl)-2-[4-({methyl[3-(1H-pyrazol-1-yl)propyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-(2-aminoethyl)-2-[4-({methyl[3-(pyrazol-1-yl)propyl]amino}methyl)phenyl]-3H-pyrimidin-4-one
• Synonyms: 6-(2-aminoethyl)-2-[4-({methyl[3-(1H-pyrazol-1-yl)propyl]amino}methyl)phenyl]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.680981
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.554369
• LogD (pH = 7.4): -3.1010506
• Log P: -0.12727702
• Molar Refractivity: 120.3064 cm^3
• Polarizability: 40.908554 Å^3
• Polar Surface Area: 88.54 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.58
• LOG S: -2.36
• Polar Surface Area: 92.83 Å^2
• Rotatable Bonds: 9