5-[({1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperidin-4-yl}amino)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 765105
• Molecular Formular: C17H25N7O2
• Molecular Mass: 359.4261
• Monoisotopic Mass: 359.20697308
• SMILES: n1c(nc(cc1N1CCC(NCc2c(=O)[nH]c(=O)[nH]c2)CC1)C)N(C)C
• Canonical SMILES: Cc1cc(nc(n1)N(C)C)N1CCC(CC1)NCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H25N7O2/c1-11-8-14(21-16(20-11)23(2)3)24-6-4-13(5-7-24)18-9-12-10-19-17(26)22-15(12)25/h8,10,13,18H,4-7,9H2,1-3H3,(H2,19,22,25,26)
• InChIKey: MKIQOBSQCMCGBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[({1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperidin-4-yl}amino)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-[({1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperidin-4-yl}amino)methyl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-[({1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperidin-4-yl}amino)methyl]pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.778841
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.711305
• LogD (pH = 7.4): -1.9747642
• Log P: -0.31401572
• Molar Refractivity: 100.4267 cm^3
• Polarizability: 36.967846 Å^3
• Polar Surface Area: 102.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.36
• LOG S: -2.98
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 5