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

• ChemBase ID: 396724
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(nc([nH]c(=O)c1)C)C1CN(Cc2cc3c(N(CCC3)C)cc2)CCC1
• Canonical SMILES: CN1CCCc2c1ccc(c2)CN1CCCC(C1)c1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C21H28N4O/c1-15-22-19(12-21(26)23-15)18-6-4-10-25(14-18)13-16-7-8-20-17(11-16)5-3-9-24(20)2/h7-8,11-12,18H,3-6,9-10,13-14H2,1-2H3,(H,22,23,26)
• InChIKey: RGMQQGSKRDGGMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-{1-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-methyl-6-{1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]piperidin-3-yl}-3H-pyrimidin-4-one
• Synonyms: 2-methyl-6-{1-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]piperidin-3-yl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.585117
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1491748
• LogD (pH = 7.4): 0.32032913
• Log P: 1.5806447
• Molar Refractivity: 107.5423 cm^3
• Polarizability: 40.04731 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.62
• LOG S: -4.01
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3