6-(aminomethyl)-2-(2-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 485302
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1([nH]c(=O)cc(n1)CN)c1c(CN2[C@@H](COC)CCC2)cccc1
• Canonical SMILES: COC[C@H]1CCCN1Cc1ccccc1c1nc(CN)cc(=O)[nH]1
• InChI: InChI=1S/C18H24N4O2/c1-24-12-15-6-4-8-22(15)11-13-5-2-3-7-16(13)18-20-14(10-19)9-17(23)21-18/h2-3,5,7,9,15H,4,6,8,10-12,19H2,1H3,(H,20,21,23)/t15-/m1/s1
• InChIKey: BTBTVEXGZLJPPG-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(aminomethyl)-2-(2-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-(aminomethyl)-2-(2-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}phenyl)-3H-pyrimidin-4-one
• Synonyms: 6-(aminomethyl)-2-(2-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}phenyl)pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): -5.2326984
• LogD (pH = 7.4): -2.1139023
• Log P: 0.0704883
• Molar Refractivity: 95.8379 cm^3
• Polarizability: 36.39014 Å^3
• Polar Surface Area: 79.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 8.916051
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 2
• Log P: -0.09
• LOG S: -2.83
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5