5-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 607059
• Molecular Formular: C17H25N7O2
• Molecular Mass: 359.4261
• Monoisotopic Mass: 359.20697308
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CCC(c2n(c(nn2)CN(C)C)C)CC1
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1cnc([nH]c1=O)C)C
• InChI: InChI=1S/C17H25N7O2/c1-11-18-9-13(16(25)19-11)17(26)24-7-5-12(6-8-24)15-21-20-14(23(15)4)10-22(2)3/h9,12H,5-8,10H2,1-4H3,(H,18,19,25)
• InChIKey: VAQZXPLQEFJCOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-(4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-2-methyl-3H-pyrimidin-4-one
• Synonyms: 5-[(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]-2-methylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.012161
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.768299
• LogD (pH = 7.4): -1.7899263
• Log P: -1.7293469
• Molar Refractivity: 99.2139 cm^3
• Polarizability: 36.827595 Å^3
• Polar Surface Area: 95.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.76
• LOG S: -1.63
• Polar Surface Area: 100.01 Å^2
• Rotatable Bonds: 4