2-(3-{[4-(aminomethyl)piperidin-1-yl]methyl}phenyl)-6-(pyridin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 370506
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1cc(CN2CCC(CC2)CN)ccc1
• Canonical SMILES: NCC1CCN(CC1)Cc1cccc(c1)c1[nH]c(=O)cc(n1)c1cccnc1
• InChI: InChI=1S/C22H25N5O/c23-13-16-6-9-27(10-7-16)15-17-3-1-4-18(11-17)22-25-20(12-21(28)26-22)19-5-2-8-24-14-19/h1-5,8,11-12,14,16H,6-7,9-10,13,15,23H2,(H,25,26,28)
• InChIKey: BKOZIAJZCUHHTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2569065
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.137528
• LogD (pH = 7.4): -2.7721674
• Log P: 0.18441612
• Molar Refractivity: 112.2889 cm^3
• Polarizability: 42.626778 Å^3
• Polar Surface Area: 83.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.2
• LOG S: -2.96
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 5