3-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 841040
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)C(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C20H21N5O2/c1-14-11-16(12-15(2)22-14)23-7-9-24(10-8-23)19(26)17-13-21-18-5-3-4-6-25(18)20(17)27/h3-6,11-13H,7-10H2,1-2H3
• InChIKey: CRYVMAWANCXRMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 3-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3623773
• LogD (pH = 7.4): -1.0630462
• Log P: 0.5490266
• Molar Refractivity: 104.1937 cm^3
• Polarizability: 38.28142 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.44
• LOG S: -2.23
• Polar Surface Area: 70.81 Å^2
• Rotatable Bonds: 2