1,3-dimethyl-6-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 672488
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=c1cc(C(=O)N2CCN(CC2)Cc2cccnc2)n(c(=O)n1C)C
• InChI: InChI=1S/C17H21N5O3/c1-19-14(10-15(23)20(2)17(19)25)16(24)22-8-6-21(7-9-22)12-13-4-3-5-18-11-13/h3-5,10-11H,6-9,12H2,1-2H3
• InChIKey: XIEYAXHXBQTUKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-6-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1,3-dimethyl-6-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]pyrimidine-2,4-dione
• Synonyms: 1,3-dimethyl-6-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.7255886
• LogD (pH = 7.4): -0.8262546
• Log P: -0.7859826
• Molar Refractivity: 93.1894 cm^3
• Polarizability: 35.023685 Å^3
• Polar Surface Area: 77.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.56
• LOG S: -1.24
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3