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

• ChemBase ID: 593612
• Molecular Formular: C23H23N5O
• Molecular Mass: 385.46162
• Monoisotopic Mass: 385.19026038
• SMILES: n1c([nH]c(=O)cc1c1ccccc1)c1cc(CN(CCn2nccc2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)c1[nH]c(=O)cc(n1)c1ccccc1)CCn1cccn1
• InChI: InChI=1S/C23H23N5O/c1-27(13-14-28-12-6-11-24-28)17-18-7-5-10-20(15-18)23-25-21(16-22(29)26-23)19-8-3-2-4-9-19/h2-12,15-16H,13-14,17H2,1H3,(H,25,26,29)
• InChIKey: ZJTRHJLCHRHSKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.15
• LOG S: -4.7
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 0.09835404
• LogD (pH = 7.4): 1.8621365
• Log P: 2.5009305
• Molar Refractivity: 127.2384 cm^3
• Polarizability: 43.52478 Å^3
• Polar Surface Area: 62.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 9.113625
• H Acceptors: 4
• H Donor: 1