6-(aminomethyl)-2-[3-({cyclopropyl[(2E)-3-phenylprop-2-en-1-yl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 579436
• Molecular Formular: C24H26N4O
• Molecular Mass: 386.48944
• Monoisotopic Mass: 386.21066147
• SMILES: c1([nH]c(=O)cc(n1)CN)c1cc(CN(C2CC2)C/C=C/c2ccccc2)ccc1
• Canonical SMILES: NCc1cc(=O)[nH]c(n1)c1cccc(c1)CN(C1CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C24H26N4O/c25-16-21-15-23(29)27-24(26-21)20-10-4-8-19(14-20)17-28(22-11-12-22)13-5-9-18-6-2-1-3-7-18/h1-10,14-15,22H,11-13,16-17,25H2,(H,26,27,29)/b9-5+
• InChIKey: XBKPXQOJZPZJCP-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(aminomethyl)-2-[3-({cyclopropyl[(2E)-3-phenylprop-2-en-1-yl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-(aminomethyl)-2-[3-({cyclopropyl[(2E)-3-phenylprop-2-en-1-yl]amino}methyl)phenyl]-3H-pyrimidin-4-one
• Synonyms: 6-(aminomethyl)-2-[3-({cyclopropyl[(2E)-3-phenylprop-2-en-1-yl]amino}methyl)phenyl]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.282176
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.491952
• LogD (pH = 7.4): 0.79557866
• Log P: 2.6565635
• Molar Refractivity: 119.7256 cm^3
• Polarizability: 45.162827 Å^3
• Polar Surface Area: 70.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.32
• LOG S: -4.0
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 8