2-(2-{[cycloheptyl(methyl)amino]methyl}phenyl)-6-cyclopropyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 859358
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: c1(nc(cc(=O)[nH]1)C1CC1)c1c(CN(C2CCCCCC2)C)cccc1
• Canonical SMILES: CN(C1CCCCCC1)Cc1ccccc1c1nc(cc(=O)[nH]1)C1CC1
• InChI: InChI=1S/C22H29N3O/c1-25(18-9-4-2-3-5-10-18)15-17-8-6-7-11-19(17)22-23-20(16-12-13-16)14-21(26)24-22/h6-8,11,14,16,18H,2-5,9-10,12-13,15H2,1H3,(H,23,24,26)
• InChIKey: UQYGGCKWJCVJOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[cycloheptyl(methyl)amino]methyl}phenyl)-6-cyclopropyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-(2-{[cycloheptyl(methyl)amino]methyl}phenyl)-6-cyclopropyl-3H-pyrimidin-4-one
• Synonyms: 2-(2-{[cycloheptyl(methyl)amino]methyl}phenyl)-6-cyclopropylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.893029
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7278789
• LogD (pH = 7.4): 1.8349158
• Log P: 3.0707428
• Molar Refractivity: 107.1906 cm^3
• Polarizability: 40.823845 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.88
• LOG S: -5.07
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5